usefulchem-molecules

UC0255

2007-12-06T12:58:00.000-05:00

Smiles:CC(C)(C)NC(=O)C(N(Cc1ccccc1)C(=O)\C=C\C)c3cc4ccccc4c2ccccc23
InChI=1/C31H32N2O2/c1-5-13-28(34)33(21-22-14-7-6-8-15-22)
29(30(35)32-31(2,3)4)27-20-23-16-9-10-17-24(23)25-18-11-12-19-26(25)
27/h5-20,29H,21H2,1-4H3,(H,32,35)/b13-5+

UC0254

2007-11-30T19:42:00.001-05:00

ChemSpider Entry
HNMR CDCl3-500MHz Varian
CNMR CDCl3-500MHz Varian
MS-FAB
HRMS [M+Na]
Nominal Mass [M+H]
Nominal Mass [M+Na]
IR (KBr)
Mpt- 179-181C
Smiles: CC(C)(C)NC(=O)C(N(CCCCCCC)C(=O)\C=C\C)c2cc3ccccc3c1ccccc12
InChI=1/C31H40N2O2/c1-6-8-9-10-15-21-33(28(34)16-7-2)29(30(35)32-31(3,4)5)
27-22-23-17-11-12-18-24(23)25-19-13-14-20-26(25)27/h7,11-14,16-20,22,29H,6,
8-10,15,21H2,1-5H3,(H,32,35)/b16-7

UC0253

2007-08-01T17:34:00.000-04:00

Name -: p-Toluenesulfonylmethyl isocyanide
Smiles-: =S(=O)(C[N+]#[C-])c1ccc(C)cc1
InChI=1/C9H9NO2S/c1-8-3-5-9(6-4-8)13(11,12)7-10-2/h3-6H,7H2,1H3
HNMR (CD3OD; 500MHz Varian Inova)
CNMR (CD3OD; 500MHz Varian Inova)

UC0252

2007-06-27T15:12:00.000-04:00

Smiles :O=C3NCC(=O)N(Cc1ccco1)C3c2ccccc2
InChI=1/C15H14N2O3/c18-13-9-16-15(19)14(11-5-2-1-3-6-11)17(13)10-12-7-4-8-20-12/h1-8,14H,9-10H2,(H,16,19)

UC0251

2007-06-20T14:29:00.000-04:00

Smiles :FC(F)(F)C(O2)=CC=C2CN(C(CNC(OC(C)(C)C)=O)=O)C(C(NCC3=CC=CC=C3)=O)C1=CC=CC=C1
InChI=1/C28H30F3N3O5/c1-27(2,3)39-26(37)33-17-23(35)34(18-21-14-15-22(38-21)28(29,30)31)24(20-12-8-5-9-13-20)25
(36)32-16-19-10-6-4-7-11-19/h4-15,24H,16-18H2,1-3H3,(H,32,36)(H,33,37)

UC0250

2007-06-20T14:28:00.000-04:00

Name : [5-(Trifluoromethyl)-2-furylmethylamine
Smiles:FC(F)(F)C1=CC=C(CN)O1
InChI=1/C6H6F3NO/c7-6(8,9)5-2-1-4(3-10)11-5/h1-2H,3,10H2

UC0249

2007-06-14T18:49:00.000-04:00

Smiles :O=C(CNC(=O)OC(C)(C)C)N(Cc1ccco1)C(c2ccccc2)C(=O)NCc3ccccc3
InChI=1/C27H31N3O5/c1-27(2,3)35-26(33)29-18-23(31)30(19-22-15-10-16-34-22)
24(21-13-8-5-9-14-21)25(32)28-17-20-11-6-4-7-12-20/h4-16,24H,17-19H2,1-3H3,(H,28,32)(H,29,33)

UC0248

2007-06-08T18:34:00.000-04:00

Name:1-(5-tert-butyl-2-furyl)methanamine
Smiles:CC(C)(C)c1ccc(CN)o1
InChI=1/C9H15NO/c1-9(2,3)8-5-4-7(6-10)11-8/h4-5H,6,10H2,1-3H3

UC0247

2007-05-26T19:16:00.000-04:00

N-(2-furylmethyl)acetamide
Smiles: O=C(C)NCc1ccco1
InChI=1/C7H9NO2/c1-6(9)8-5-7-3-2-4-10-7/h2-4H,5H2,1H3,(H,8,9)

UC0246

2007-05-17T19:30:00.000-04:00

Smiles:O=C(CN)N(Cc1ccco1)C(c2ccccc2)C(=O)NC(C)(C)C
InChI=1/C19H25N3O3/c1-19(2,3)21-18(24)17(14-8-5-4-6-9-14)
22(16(23)12-20)13-15-10-7-11-25-15/h4-11,17H,12-13,20H2,1-3H3,(H,21,24)

UC0245

2007-05-17T16:15:00.000-04:00

Smiles:CC(C)(C)NC(=O)C(NC(=O)CN)c1ccccc1
InChI=1/C14H21N3O2/c1-14(2,3)17-13(19)12(16-11(18)9-15)
10-7-5-4-6-8-10/h4-8,12H,9,15H2,1-3H3,(H,16,18)(H,17,19)

UC0244

2007-05-15T18:13:00.000-04:00

Smiles:CC(N(C(CNC(OC(C)(C)C)=O)=O)C(C(NC(C)(C)C)=O)C1=CC=CC=C1)(C)C
InChI=1/C23H37N3O4/c1-21(2,3)25-19(28)18(16-13-11-10-12-14-16)
26(22(4,5)6)17(27)15-24-20(29)30-23(7,8)9/h10-14,18H,15H2,1-9H3,(H,24,29)(H,25,28)

UC0243

2007-05-15T17:08:00.000-04:00

Smiles: O=C(CNC(OC(C)(C)C)=O)N(CC1=CC=CO1)C(C2=CC=CC=C2)C(NC(C)(C)C)=O
InChI=1/C24H33N3O5/c1-23(2,3)26-21(29)20(17-11-8-7-9-12-17)27(16-18-13-10-14-31-18)
19(28)15-25-22(30)32-24(4,5)6/h7-14,20H,15-16H2,1-6H3,(H,25,30)(H,26,29)
HNMR
CNMR

UC0242

2007-05-11T17:19:00.000-04:00

Smiles:O=C(CN)NC(C(NC(C)(C)C)=O)C1=CC(OCO2)=C2C=C1
InChI=1/C15H21N3O4/c1-15(2,3)18-14(20)13(17-12(19)7-16)
9-4-5-10-11(6-9)22-8-21-10/h4-6,13H,7-8,16H2,1-3H3,(H,17,19)(H,18,20)

UC0241

2007-04-24T17:45:00.000-04:00

Smiles: O=C(CNC(=O)OC(C)(C)C)N(Cc1ccco1)C(c2ccc(OC)c(OC)c2)C(=O)NC(C)(C)C
InChI=1/C26H37N3O7/c1-25(2,3)28-23(31)22(17-11-12-19(33-7)20(14-17)34-8)29
(16-18-10-9-13-35-18)21(30)15-27-24(32)36-26(4,5)6/h9-14,22H,15-16H2,1-8H3,(H,27,32)(H,28,31)

UC0240

2007-04-24T16:28:00.000-04:00

Name Furfurylamine
Smiles : NCc1ccco1
InChI=1/C5H7NO/c6-4-5-2-1-3-7-5/h1-3H,4,6H2
HNMR(500uL in500uLCD3OD) 300MHz Varian Inova).
CNMR(500uL in500uLCD3OD) 300MHz Varian Inova).

UC0239

2007-04-11T22:34:00.000-04:00

Name: N,N'-dicyclohexylcarbodiimide
Smiles: N(=C=N\C1CCCCC1)\C2CCCCC2
InChI=1/C13H22N2/c1-3-7-12(8-4-1)14-11-15-13-9-5-2-6-10-13/h12-13H,1-10H2

UC0238

2007-04-11T22:32:00.000-04:00

Name: 4-dimethylaminopyridine
Smiles: CN(C)c1ccncc1
InChI=1/C7H10N2/c1-9(2)7-3-5-8-6-4-7/h3-6H,1-2H3

UC0237

2007-04-11T22:29:00.000-04:00

Name :tert-butyl (2-{[(5-methyl-2-furyl)methyl]amino}-2-oxoethyl)carbamate
Amide of Boc-Glycine and 5-methylfurfurylamine
Smiles: O=C(NCC1=CC=C(C)O1)CNC(OC(C)(C)C)=O
InChI=1/C13H20N2O4/c1-9-5-6-10(18-9)7-14-11(16)8-15-12(17)
19-13(2,3)4/h5-6H,7-8H2,1-4H3,(H,14,16)(H,15,17)

UC0236

2007-04-09T19:40:00.000-04:00

Smiles:O=C(CN)N(Cc1ccc(C)o1)C(c2ccccc2)C(=O)NC(C)(C)C
InChI=1/C20H27N3O3/c1-14-10-11-16(26-14)13-23(17(24)12-21)18(15-8-6-5-7-9-15)19
(25)22-20(2,3)4/h5-11,18H,12-13,21H2,1-4H3,(H,22,25)

UC0235

2007-04-09T13:32:00.000-04:00

HNMR -500MHz
HNMR -300MHz
CNMR
DEPT
All protonated carbons
Overlay of CNMR and All protonated carbons
FAB
Characterized as EXP086B
Smiles:O=C(CNC(=O)OC(C)(C)C)N(Cc1ccc(C)o1)C(c2ccccc2)C(=O)NC(C)(C)C
InChI=1/C25H35N3O5/c1-17-13-14-19(32-17)16-28(20(29)15-26-23(31)
33-25(5,6)7)21(18-11-9-8-10-12-18)22(30)27-24(2,3)4/h8-14,21H,15-16H2,1-7H3,(H,26,31)(H,27,30)

UC0234

2007-04-09T09:12:00.000-04:00

Name: Dithranol
SMILES: Oc2cccc1Cc3cccc(O)c3C(=O)c12
InChI=1/C14H10O3/c15-10-5-1-3-8-7-9-4-2-6-11(16)13(9)14(17)12(8)10/h1-6,15-16H,7H2

UC0233

2007-04-09T09:10:00.000-04:00

Name: alpha-cyano-4-hydroxycinnamic acid
SMILES: Oc1ccc(/C=C(\C#N)C(O)=O)cc1
InChI=1/C10H7NO3/c11-6-8(10(13)14)5-7-1-3-9(12)4-2-7/h1-5,12H,(H,13,14)/b8-5+

UC0232

2007-04-09T08:57:00.000-04:00

Name: 2,5-dihydroxybenzoic acid
SMILES: O=C(O)c1cc(O)ccc1O
InChI=1/C7H6O4/c8-4-1-2-6(9)5(3-4)7(10)11/h1-3,8-9H,(H,10,11)

UC0231

2007-04-02T15:19:00.000-04:00

Name : Benzaldehyde
Smiles:O=Cc1ccccc1
InChI=1/C7H6O/c8-6-7-4-2-1-3-5-7/h1-6H
HNMR in CDCl3(700uL /300uL) Varian Inova 300MHz
CNMR in CDCl3(700uL /300uL) Varian Inova 300MHz

UC0230

2007-04-02T14:44:00.000-04:00

SMILES: CC(C)(C)NC(=O)C(c1ccc2OCOc2c1)N(Cc3ccc(C)o3)C(=O)CN

Intermediate generated when cyclizing 62E

UC0229

2007-03-27T13:04:00.000-04:00

Name :N-[(5-methyl-2-furyl)methyl]acetamide
Smiles:O=C(C)NCc1oc(C)cc1
InChI=1/C8H11NO2/c1-6-3-4-8(11-6)5-9-7(2)10/h3-4H,5H2,1-2H3,(H,9,10)

IR Neat [Perkin Elmer-FTIR Specttrum 1000]
HNMR [CDCl3- Varian Inova 300MHz]
CNMR [CDCl3 -Varian Inova 300MHz]
DEPT [Image]
All Protonated Carbons [90 Pulse]

UC0228

2007-03-26T18:32:00.000-04:00

Name : Acetophenone
Smiles:CC(C1=CC=CC=C1)=O
InChI=1/C8H8O/c1-7(9)8-5-3-2-4-6-8/h2-6H,1H3
HNMR (Solvent: CDCl3, Varian 300MHz)
13CNMR (Solvent: CDCl3, Varian 300MHz)

UC0227

2007-03-06T21:31:00.000-05:00

Smiles :O=C(CNC(=O)OC(C)(C)C)N(Cc1ccc(C)o1)C(c2ccc(OC)c(OC)c2)C(=O)NCc3ccccc3
InChI=1/C30H37N3O7/c1-20-12-14-23(39-20)19-33(26(34)18-32-29(36)40-30(2,3)4)27(22-13-15-24(37-5)25(16-22)38-6)28(35)31-17-21-10-8-7-9-11-21/h7-16,27H,17-19H2,1-6H3,(H,31,35)(H,32,36)

H NMR in CDCl3
H NMR in CDCl3 / CD3OD
64C 13C-NMR
64C -DEPT spectrum:image
64C-DEPT -190 degree pulse [All Protonated Carbon]

UC0226

2007-03-06T21:20:00.000-05:00

Smiles : [H]/C(C2=CC(OC)=C(OC)C=C2)=N/CC1=CC=C(C)O1
InChI=1/C15H17NO3/c1-11-4-6-13(19-11)10-16-9-12-5-7-14(17-2)15(8-12)18-3/h4-9H,10H2,1-3H3/b16-9-
Name: N-[(1Z)-(3,4-dimethoxyphenyl)methylene]-1-(5-methyl-2-furyl)methanamine,
Imine of Veratraldehyde and 5-Methylfurfurylamine.

H NMR : (CD3OD / Varian Inova 300MHz)
C NMR : (CD3OD / Varian Inova 300MHz)
H NMRAssignments

UC0225

2007-03-05T11:42:00.000-05:00

Diketopiperazine formed when cyclizing UC0224.

SMILES: Cc1ccc(o1)CN4C(=O)CNC(=O)C4c2ccc3OCOc3c2

UC0224

2007-02-22T11:09:00.000-05:00

Ugi product formed in experiment 52

SMILES: CC(C)(C)NC(=O)C(c1ccc2OCOc2c1)N(Cc3ccc(C)o3)C(=O)CNC(=O)OC(C)(C)C

Crude HNMR (300 Varian Innova)

UC0223

2007-01-23T17:19:00.000-05:00

Name : tert-butyl isocyanide
SMILES:CC(C)(C)[N+]#[C-]
SYNTHESIS:
CAS: 7188-38-7
COMMERCIAL SOURCE: Sigma Aldrich
1H-NMR (in CD3OD, 300MHz Varian inova, 01-24-2007) -JspecView
13C-NMR (in CD3OD, 300MHz Varian inova, 01-24-2007) JspecVIew

UC0222

2007-01-05T12:32:00.000-05:00

N-[(1E)-1,3-benzodioxol-5-ylmethylene]-1-(5-methyl-2-furyl)methanamine

SMILES: Cc1ccc(o1)C\N=C\c2ccc3OCOc3c2

crude NMR available

UC0221

2006-12-20T18:22:00.000-05:00

Name: 3,4-dimethoxy benzaldehyde
Common Name : Veratraldehyde
Smiles: [H]C(C1=CC(OC)=C(OC)C=C1)=O
Inchi: InChI=1/C9H10O3/c1-11-8-4-3-7(6-10)5-9(8)12-2/h3-6H,1-2H3
HMR- (800uL 1M Solution in CDCl3 at room temp) JCAMP obtained on a 300MHz Varian Inova (12/19/2006)
CMR -(800uL 1M Solution in CDCl3 at room temp) JCAMP obtained on a 300MHz Varian Inova (12/19/2006)

UC0220

2006-12-18T13:51:00.000-05:00

Smiles :CC1=CC=C(C/N=C([H])/C2=CC(OC)=C(OC)C=C2)O1

InChI=1/C15H17NO3/c1-11-4-6-13(19-11)10-16-9-12-5-7-14(17-2)15(8-12)18-3/h4-9H,10H2,1-3H3/b16-9+

UC0219

2006-11-15T18:53:00.000-05:00

NCHLabs234#45
SMILES: C1([N](c2cc(OC)ccc2OC)CC([N](c2ccccc2)[CH]1c1ccc(cc1)C)=O)=O

UC0218

2006-11-15T18:51:00.000-05:00

NCHLabs234#44
SMILES: C1([N](CC([N](c2cc(C)cc(c2)C)[CH]1c1ccc(cc1)OC)=O)c1c(OC)cccc1)=O

UC0217

2006-11-15T18:50:00.000-05:00

NCHLabs234#42

SMILES: C1([N](c2cc(OC)ccc2OC)CC([N](c2cc(C)cc(c2)C)[CH]1c1ccccc1)=O)=O

UC0216

2006-11-15T18:47:00.000-05:00

NCHLabs234#41

SMILES: C1([N](CC([N](c2ccc(cc2)OC)[CH]1c1ccc(cc1)[CH](C)C)=O)c1c(OC)cccc1)=O

UC0215

2006-11-15T18:46:00.000-05:00

NCHLabs234#38

SMILES: C1([N](CC([N]([CH]1c1oc(C)cc1)c1c(cc(cc1)C)C)=O)c1c(c(C)ccc1)C)=O

UC0214

2006-11-15T18:44:00.000-05:00

NCHLabs234#37

SMILES: C1([CH]([N](C(C[N]1c1c(c(C)ccc1)C)=O)c1c(OC)cccc1)c1occc1)=O

UC0213

2006-11-15T18:41:00.000-05:00

NCHLabs234#34

SMILES: C1([N](CC([N](c2ccc(cc2)Cl)[CH]1c1ccc(cc1)OC)=O)c1c(F)cccc1)=O

UC0212

2006-11-15T18:40:00.000-05:00

NCHLabs234#30

SMILES: C1([N](CC([N](c2ccc(cc2)Br)[CH]1c1ccc(cc1)OC)=O)c1c(OC)cccc1)=O

UC0211

2006-11-15T18:37:00.000-05:00

NCHLabs234#26

SMILES: C1([N](CC([N](c2ccc(cc2)OCC)[CH]1c1ccc(cc1)C)=O)c1c(c(C)ccc1)C)=O

UC0210

2006-11-09T18:02:00.000-05:00

NCHLabs234#25

SMILES: COc1ccc(cc1)C3C(=O)N(CC(=O)N3c2ccc(Cl)cc2)c4cccc(C)c4C

UC0209

2006-11-09T17:59:00.000-05:00

NCHLabs234#24

SMILES: C1([N](CC([N](c2ccc(cc2)OCC)[CH]1c1cscc1)=O)c1c(c(C)ccc1)C)=O

UC0208

2006-11-09T17:57:00.000-05:00

NCHLabs234#20

SMILES: C1([N](c2cc(OC)ccc2OC)CC([N](c2ccccc2)[CH]1c1ccccc1)=O)=O

UC0207

2006-11-06T20:18:00.000-05:00

NCHLabs234#19
SMILES: C1([N](CC([N](c2ccc(cc2)OC)[CH]1c1ccc(cc1)C)=O)c1c(c(C)ccc1)C)=O

UC0206

2006-11-06T20:16:00.000-05:00

NCHLabs234#18

SMILES: C1([N](CC([N](c2ccc(cc2)OC)[CH]1c1cscc1)=O)c1c(c(C)ccc1)C)=O

UC0205

2006-11-06T20:12:00.000-05:00

NCHLabs234#17

SMILES: C1([N](CC([N](c2ccc(cc2)C)[CH]1c1ccc(cc1)OC)=O)c1c(c(C)ccc1)C)=O

UC0204

2006-11-06T20:10:00.000-05:00

NCHLabs234#15

SMILES: C1([N](CC([N](c2ccccc2)[CH]1c1ccc(cc1)OC)=O)c1c(OC)cccc1)=O

UC0203

2006-11-06T20:06:00.000-05:00

NCHLabs234#10
SMILES: C1([N](CC([N](c2ccc(cc2)OC)[CH]1c1ccccc1)=O)c1c(F)cccc1)=O

UC0202

2006-11-06T20:00:00.000-05:00

NCHLabs234#8
SMILES: C1([N](CC([N](c2c(OC)cccc2)[CH]1c1ccc(cc1)[N](C)C)=O)c1c(c(C)ccc1)C)=O

UC0201

2006-11-06T19:33:00.000-05:00

NCHLabs234#3
SMILES: C1([N](CC([N](c2ccc(cc2)OC)[CH]1c1ccc(cc1)OC)=O)c1c(F)cccc1)=O

UC0200

2006-11-06T19:30:00.000-05:00

NCHLabs234#2
SMILES: C1([N](CC([N](c2ccc(cc2)OC)[CH]1c1ccc(cc1)[CH](C)C)=O)c1c(cccc1C)C)=O

UC0199

2006-10-27T11:49:00.000-04:00

Name: Butyraldehyde
SMILES: CCCC=O

UC0198

2006-10-22T17:44:00.000-04:00

Name :N-tert-butyl phenylacetaldimine
Smiles :CC(C)(C)/N=C/CC1=CC=CC=C1

UC0197

2006-10-01T16:50:00.000-04:00

Methylamine (40% w/w solution in water)
Smiles : NC
HMR, Expansion
CMR

UC0196

2006-09-08T18:41:00.000-04:00

SMILES: CC(C)(N)C

HNMR (500MHz Varian Inova))
C-13 (300MHz Varian Inova)

UC0195

2006-09-08T15:48:00.000-04:00

Formaldehyde (37% w/w solution in water)
Smiles :[H]C([H])=O

Synonym Formalin

H1-NMR
C13-NMR

UC0194

2006-09-08T15:36:00.000-04:00

2-Morpholinethyl isocyanide
Smiles : [C-]#[N+]CCN1CCOCC1

Synonym :4-(2-Isocyanoethyl)morpholine

Molecular Formula :C₇H₁₂N₂O

Molecular Weight :140.18
HNMR in CDCl3(500MHz Varian Inova)
C-13 in CDCl3(300MHz Varian Inova)
H-NMR (800uL solution in CD3OD -300MHz Varian Inova) Jspecview [Requires Java]
C13-NMR (800uL solution in CD3OD -300MHz Varian Inova) Jspecview [Requires Java]

UC0193

2006-08-15T12:15:00.000-04:00

C18H20N2O5
Smiles :CC(O2)=CC=C2CN1C(C3=CC(OC)=C(OC)C=C3)C(NCC1=O)=O
Exact Mass: 344.14
Mol. Wt.: 344.36

UC0192

2006-08-04T16:57:00.000-04:00

Name: 5-aminopentane-1,2,3,4-tetrol
SMILES: OC(CN)C(O)C(O)CO
Molecular Formula: C5H13NO4
Molecular Weight: 151.161 g/mol
Used as R2 amine in UC0191

UC0191

2006-08-04T16:50:00.000-04:00

Malaria37-#96 Diketopiperazine
SMILES: OC(CN2C(CCCN)C(=O)NC(CC1CCCCC1)C2=O)C(O)C(O)CO
Aldehyde is the same as UC0035
Amine is UC0192
Amino Acid is the same as UC0047

UC0190

2006-08-03T16:53:00.000-04:00

Malaria37-#95 Diketopiperazine
SMILES: Oc1ccc(cc1O)CC3C(=O)NC(CCSCC)C(=O)N3Cc2nc(C)ccc2
Aldehyde is the same as UC0008
Amine is the same as UC0064
Amino Acid is the same as UC0083

UC0189

2006-08-03T16:49:00.000-04:00

Malaria37-#94 Diketopiperazine
Name: 6-(3,4-dihydroxybenzyl)-3-isobutyl-1-(1,3-thiazol-2-ylmethyl)piperazine-2,5-dione
SMILE: Oc1ccc(cc1O)CC3N(Cc2nccs2)C(=O)C(CC(C)C)NC3=O
Aldehyde is the same as UC0008
Amine is the same as UC0166
Aminoacid is the same as UC0031

UC0188

2006-08-03T16:40:00.000-04:00

Malaria37-#93 Diketopiperazine
Name: 3-(3-aminopropyl)-6-(3,4-dihydroxybenzyl)-1-(2-oxopropyl)piperazine-2,5-dione
SMILES: O=C(C)CN2C(Cc1ccc(O)c(O)c1)C(=O)NC(CCCN)C2=O
Aldehyde is the same as UC0008
Amine is the same as UC0028
Aminoacid is the same as UC0090

UC0187

2006-08-03T16:14:00.000-04:00

Malaria37-#92 Diketopiperazine
Name: 3-butyl-6-(3,4-dihydroxybenzyl)-1-(1,3-thiazol-2-ylmethyl)piperazine-2,5-dione
SMILES: Oc1ccc(cc1O)CC3N(Cc2nccs2)C(=O)C(CCCC)NC3=O
Aldehyde is the same as UC0008
Amine is the same as UC0166
Amino Acid is the same as UC0109

UC0186

2006-08-03T15:37:00.000-04:00

Name: 2-[(tert-butoxycarbonyl)amino]-3-(methylthio)propanoic acid
SMILES: CC(C)(C)OC(=O)NC(CSC)C(O)=O
Molecular Formula: C9H17NO4S
Molecular Weight: 235.301 g/mol
Used as R1 aminoacid in UC0185

UC0185

2006-08-03T15:30:00.000-04:00

Malaria37-#91 Diketopiperazine
SMILES: Cc3cc(CN2C(Cc1ccc(O)c(O)c1)C(=O)NC(CSC)C2=O)oc3C
Aldehyde is the same as UC0008
Amine is the same as UC0082
Amino Acid is the same as UC0186

UC0184

2006-08-03T14:13:00.000-04:00

Malaria37-#90 Diketopiperazine
SMILES: Oc1ccc(cc1O)CC3N(Cc2ccc(C)o2)C(=O)C(CCCCCC)NC3=O
Aldehyde is the same as UC0008
Amine is the same as UC0009
Amino Acid is the same as UC0099

UC0183

2006-08-03T14:05:00.000-04:00

Name: 2-[(tert-butoxycarbonyl)amino]propanoic acid
SMILES: CC(C)(C)OC(=O)NC(C)C(O)=O
Molecular Formula: C8H15NO4
Molecular Weight: 189.209 g/mol
Used as R1 aminoacid in UC0182

UC0182

2006-08-03T13:58:00.000-04:00

Malaria37-#89 Diketopiperazine
Name: (3R,6S)-6-(3,4-dihydroxybenzyl)-3-methyl-1-[(6-methylpyridin-2-yl)methyl]piperazine-2,5-dione
SMILES: Oc1ccc(cc1O)CC3C(=O)NC(C)C(=O)N3Cc2nc(C)ccc2
Aldehyde is the same as UC0008
Amine is the same as UC0064
Amino Acid is UC0183

UC0181

2006-08-03T13:22:00.000-04:00

Malaria37-#88 Diketopiperazine
Name: [2-(3,4-dihydroxybenzyl)-5-isobutyl-3,6-dioxopiperazin-1-yl]acetic acid
SMILES: O=C(O)CN2C(Cc1ccc(O)c(O)c1)C(=O)NC(CC(C)C)C2=O
Aldehyde is the same as UC0008
Amine is the same as UC0048
Aminoacid is the same as UC0031

UC0180

2006-08-03T12:33:00.000-04:00

Malaria37-#87 Diketopiperazine
SMILES: Cc3cc(CN2C(Cc1ccc(O)c(O)c1)C(=O)NC(CCCC)C2=O)oc3C
Aldehyde is the same as UC0008
Amine is the same as UC0082
Aminoacid is the same as UC0109

UC0179

2006-08-03T12:15:00.000-04:00

Name: 2-[(tert-butoxycarbonyl)amino]-4-(methylsulfinyl)butanoic acid
SMILES: O=S(C)CCC(NC(=O)OC(C)(C)C)C(O)=O
Molecular Formula: C10H19NO5S
Molecular Weight: 265.327 g/mol
Used as R1 aminoacid in UC0178

UC0178

2006-07-31T11:08:00.000-04:00

Malaria37-#86 Diketopiperazine
Name: 6-(2-aminoethyl)-1-(3,4-dihydroxybenzyl)-3-[2-(methylsulfinyl)ethyl]piperazine-2,5-dione
SMILES: CS(=O)CCC2NC(=O)C(CCN)N(Cc1cc(O)c(O)cc1)C2=O
Aldehyde is the same as UC0026
Amine is the same as UC0014
Amino Acid is UC0179

UC0177

2006-07-25T15:36:00.000-04:00

Name: 2-[(tert-butoxycarbonyl)amino]-6-(methylamino)hexanoic acid
SMILES: CC(C)(C)OC(=O)NC(CCCCNC)C(O)=O
Molecular Formula: C12H24N2O4
Molecular Weight: 260.330 g/mol
Used as R1 amino acid in UC0176.

UC0176

2006-07-25T15:33:00.000-04:00

Malaria37-#85 Diketopiperazine
SMILES: O=C(C)CN2C(Cc1ccc(O)c(O)c1)C(=O)NC(CCCCNC)C2=O
Aldehyde is the same as UC0008
Amine is the same as UC0028
Amino Acid is the same as UC0177

UC0175

2006-07-25T10:39:00.000-04:00

Malaria37-#84 Diketopiperazine
SMILES: Ic1ccc(cc1)CC3NC(=O)C(CCCCN)N(Cc2cc(O)c(O)cc2)C3=O
Aldehyde is the same as UC0037
Amine is the same as UC0014
Amino Acid is the same as UC0029

UC0174

2006-07-25T10:20:00.000-04:00

Malaria37-#83 Diketopiperazine
SMILES: Oc1ccc(cc1O)CC3C(=O)NC(CC2CCCCC2)C(=O)N3CCCC(O)=O
Aldehyde is the same as UC0008
Amine is the same as UC0041
Amine Acid is the same as UC0047

UC0173

2006-07-25T09:53:00.000-04:00

Malaria37-#82 Diketopiperazine
Name: 6-(2-aminoethyl)-3-(aminomethyl)-1-(3,4-dihydroxybenzyl)piperazine-2,5-dione
SMILES: Oc1ccc(cc1O)CN2C(CCN)C(=O)NC(CN)C2=O
Aldehyde is UC0026
Amine is the same as UC0014
Amino Acid is UC0114

UC0172

2006-07-21T12:15:00.000-04:00

EXP019 -- Mock Ugi product
Name: 6-(1,3-benzodioxol-5-yl)-1-[(5-methyl-2-furyl)methyl]piperazine-2,5-dione
SMILE: Cc1ccc(o1)CN4C(=O)CNC(=O)C4c2ccc3OCOc3c2
Aldehyde is the same as UC0142
Amine is the same as UC0009
Amino Acid is the same as UC0045

UC0171

2006-07-21T10:32:00.000-04:00

Name: Diketopiperazine #172
SMILES: Oc1ccc(cc1O)CC2N(C(=O)CNC2=O)c3ccc(C)o3
Amino acid UC0045
Amine UC0058
Aldehyde UC0008

UC0170

2006-07-20T20:48:00.000-04:00

Exp018 Diketopiperazine
Smiles :O=C1CNC(C(C3=CC(O)=C(O)C=C3)N1CC2=CC=C(C)O2)=O
Aldehyde UC0169
Amine UC0009
Amino acid UC0045

UC0169

2006-07-20T20:40:00.000-04:00

Name: 3,4-dihydroxybenzaldehyde

SMILES: Oc1ccc(C=O)cc1O

Sigma Aldrich

HMR 2006-8-4

HMR (in CD3OD, 300MHz, Varian inova) 01/20/2007

UC0168

2006-07-17T13:53:00.000-04:00

Malaria37-#81 Diketopiperazine
SMILES: Oc1ccc(cc1O)CC3N(Cc2ccco2)C(=O)C(CCCCCC)NC3=O
Aldehyde is the same as UC0008
Amine is the same as UC0092
Amino Acid is the same as UC0099

UC0167

2006-07-14T11:00:00.000-04:00

Malaria37-#80 Diketopiperazine
SMILES: NCC(O)CCC2C(=O)NC(C(=O)N2Cc1cc(O)c(O)cc1)C(C)(C)C
Aldehyde is the same as UC0078
Amine is the same as UC0014
Amino Acid is the same as UC0075

UC0166

2006-07-14T10:50:00.000-04:00

Name: 1-(1,3-thiazol-2-yl)methanamine
SMILES: NCc1nccs1
Molecular Forumula: C4H6N2S
Molecular Weight: 114.169 g/mol
Used as R2 amine in UC01065

UC0165

2006-07-14T10:38:00.000-04:00

Malaria37-#79 Diketopiperazine
SMILES: Oc1ccc(cc1O)CC4N(Cc2nccs2)C(=O)C(CC3CCCCC3)NC4=O
Aldehyde is the same as UC0008
Amine is the same as UC0166
Amino Acid is the same as UC0047

UC0164

2006-07-14T10:29:00.000-04:00

Malaria37-#78 Diketopiperazine
Name: 2,3-dibromo-4-[2-(3,4-dihydroxybenzyl)-5-ethyl-3,6-dioxopiperazin-1-yl]butanoic acid SMILES: Oc1ccc(cc1O)CC2C(=O)NC(CC)C(=O)N2CC(Br)C(Br)C(O)=O
Aldehyde is the same as UC0008
Amine is the same as UC0101
Amino Acid is the sasme as UC0034

UC0163

2006-07-14T10:11:00.000-04:00

Malaria37-#77 Diketopiperazine
SMILES: OC(CN2C(CCC(N)=O)C(=O)NC(CC1CCCCC1)C2=O)C(O)CO
Aldehyde is the same as UC0022
Amine is the same as UC0079
Amine Acid is the same as UC0047

UC0162

2006-07-13T14:56:00.000-04:00

Name: 2-[(tert-butoxycarbonyl)amino]-4-hydroxybutanoic acid
SMILES: CC(C)(C)OC(=O)NC(CCO)C(O)=O
CAS: 41088-86-2
Molecular Formula: C9H17NO5
Molecular Weight: 219.235 g/mol
Sigma-Aldrich
Used as R1 amino acid in UC0161

UC0161

2006-07-13T11:34:00.000-04:00

Malaria37-#76 Diketopiperazine
Name: 6-(3,4-dihydroxybenzyl)-3-(2-hydroxyethyl)-1-(2-oxopropyl)piperazine-2,5-dione
SMILES: O=C(C)CN2C(Cc1ccc(O)c(O)c1)C(=O)NC(CCO)C2=O
Aldehyde is the same as UC0008
Amine is the same as UC0028
Amino Acid is UC0162

UC0160

2006-07-13T11:22:00.000-04:00

Name: [(tert-butoxycarbonyl)amino](cyclopenta-1,3-dien-1-yl)acetic acid
SMILES: OC(=O)C(NC(=O)OC(C)(C)C)C=1C\C=C/C=1
Molecular Formula: C12H17NO4
Molecular Weight: 239.268 g/mol
Used as R1 amino acid in UC0159

UC0159

2006-07-13T11:11:00.000-04:00

Malaria37-#75 Diketopiperazine
SMILES: Oc3ccc(CCCN1C(CCCCN)C(=O)NC(C1=O)C=2C\C=C/C=2)cc3OC
Aldehyde is the same as UC0037
Amine is the same as UC0053
Amino Acid is UC0160

UC0158

2006-07-13T11:06:00.000-04:00

Malaria37-#74 Diketopiperazine
SMILES: Oc1ccc(cc1O)CC3N(Cc2ccc(C)o2)C(=O)C(CCC)NC3=O
Aldehyde is the same as UC0008
Amine is the same as UC0009
Amino Acid is the same as UC0039

UC0157

2006-07-13T10:58:00.000-04:00

Malaria37-#73 Diketopiperazine
SMILES: Oc1ccc(cc1O)CC4N(Cc2ccco2)C(=O)C(CC3CCCCC3)NC4=O
Aldehyde is the same as UC0008
Amine is the same as UC0092
Amino Acid is the same as UC0047

UC0156

2006-07-12T17:05:00.000-04:00

Malaria37-#72 Diketopiperazine
Name: 2,3-dichloro-4-[2-(3,4-dihydroxybenzyl)-5-ethyl-3,6-dioxopiperazin-1-yl]butanoic acid
SMILES: ClC(CN2C(Cc1ccc(O)c(O)c1)C(=O)NC(CC)C2=O)C(Cl)C(O)=O
Aldehyde is the same as UC0008
Amine is the same as UC0153
Amino Acid is the same as UC0034