usefulchem-molecules

Database of molecules pertinent to Useful Chemistry Project. One molecule per post. Use automation to process whenever possible. We are happy to share compounds that we can spare, as long as their use is reported openly (included failed experiments). NOTE: ANYTHING POSTED HERE IS MADE PUBLIC IMMEDIATELY AND DONATED TO THE PUBLIC DOMAIN . ANYONE MAY USE, EVEN FOR COMMERCIAL PURPOSES, AS LONG AS ATTRIBUTION IS MADE TO THE RELEVANT POSTS IN THIS BLOG.

Friday, June 30, 2006

UC0114

Name: 3-amino-2-[(tert-butoxycarbonyl)amino]propanoic acid
SMILES: C(C(CN)NC(OC(C)(C)C)=O)(=O)O
Molecular Formula: C8H16N2O4
Molecular Weight: 204.224 g/mol
Available in unprotected form only (CAS: 515-94-6)
Used as R1 amino acid in UC0113

UC0113

Malaria37-#42 Diketopiperazine
Name: 3-(aminomethyl)-6-(3,4-dihydroxybenzyl)-1-(2-oxopropyl)piperazine-2,5-dione
SMILES: c1(c(ccc(c1)CC2C(NC(C(N2CC(C)=O)=O)CN)=O)O)O
Aldehyde is the same as UC0008
Amine is the same as UC0028
Amino Acid is UC0114

UC0112

Malaria37-#41 Diketopiperazine
SMILES: NCCCC1N(C(C(NC1=O)Cc2ccc(cc2)I)=O)Cc3ccc(c(c3)OC)O
Aldehyde is the same as UC0035
Amine is the same as UC0043
Amino Acid is the same as UC0029

UC0111

Malaria37-#40 Diketopiperazine
Name: 3-[1-(3,4-dihydroxybenzyl)-5-ethyl-3,6-dioxopiperazin-2-yl]propanoic acid
SMILES: N1(C(C(NC(C1=O)CC)=O)CCC(O)=O)Cc2ccc(c(c2)O)O
Aldehyde is same as UC0044
Amine is the same as UC0014
Amino Acid is the same as UC0034

UC0110

Malaria37-#39 Diketopiperazine
SMILES: C2(N(C(C(C(c1ccccc1)C)NC2=O)=O)Cc3ccc(c(OC)c3)O)CCCCNC
Aldehyde is the same as UC0030
Amine is the same as UC0043
Amino Acid is the same as UC0087

UC0109

Name: 2-[(tert-butoxycarbonyl)amino]hexanoic acid
SMILES: C(CCCC)(C(=O)O)NC(OC(C)(C)C)=O
CAS: 6404-28-0
Molecular Formula: C11H21NO4
Molecular Weight: 231.29
Sigma-Aldrich
Used as R1 amino acid in UC0108

UC0108

Malaria37-#38 Diketopiperazine
SMILES: c1(c(ccc(c1)CC2C(NC(C(N2Cc3oc(cc3)Br)=O)CCCC)=O)O)O
Aldehyde is the same as UC0008
Amine is the same as UC0094
Amino Acid is the same as UC0109

UC0107

Malaria37-#37 Diketopiperazine
SMILES: NCCCC1N(C(C(NC1=O)Cc2ccccc2)=O)Cc3ccc(c(c3)O)O
Aldehyde is the same as UC0035
Amine is the same as UC0014
Amino Acid is the same as UC0005

UC0106

Name: 3-(benzylthio)-2-[(tert-butoxycarbonyl)amino]propanoic acid
SMILES: C(C(NC(OC(C)(C)C)=O)CSCc1ccccc1)(=O)O
CAS: 5068-28-0
Molecular Formula: C15H21NO4S
Molecular Weight: 311.398 g/mol
Sigma-Aldrich
Used as R1 amino acid in UC0105

UC0105

Malaria37-#36 Diketopiperazine
SMILES: N1(C(C(NC(C1=O)CSCc2ccccc2)=O)CCCN)Cc3cc(c(cc3)O)O
Aldehyde is the same as UC0035
Amine is the same as UC0014
Amino Acid is UC0106

Thursday, June 29, 2006

UC0104

Name: 2-[(tert-butoxycarbonyl)amino]-3-chloropropanoic acid
SMILES: C(C(NC(OC(C)(C)C)=O)CCl)(O)=O
Molecular Formula: C8H14ClNO4
Molecular Weight: 223.654 g/mol
Used as R1 amino acid in UC0102

UC0103

Name: tert-butyl (4-oxobutanoyl)carbamate
SMILES: CC(C)(C)OC(=O)NC(=O)CCC=O
Molecular Formula: C9H15NO4
Molecular Weight: 201.2197 g/mol
Used as R3 aldehyde in UC0102

UC0102

Malaria37-#35 Diketopiperazine
Name: 3-[5-(chloromethyl)-1-(3,4-dihydroxybenzyl)-3,6-dioxopiperazin-2-yl]propanamide
SMILES: C1(C(NC(C(N1Cc2ccc(c(c2)O)O)=O)CCl)=O)CCC(=O)N
Aldehyde is UC0103
Amine is the same as UC0014
Amino Acid is UC0104

UC0101

Name: 4-amino-2,3-dibromobutanoic acid
SMILES: C(N)C(C(C(O)=O)Br)Br
Molecular Formula: C4H7Br2NO2
Molecular Weight: 260.912 g/mol
Used as R2 amine in UC0100

UC0100

Malaria37-#34 Diketopiperazine
SMILES: c1(c(ccc(c1)CC2N(C(C(NC2=O)CC3CCCCC3)=O)CC(C(C(O)=O)Br)Br)O)O
Aldehyde is the same as UC0008
Amine is UC0101
Amino Acid is the same as UC0047

UC0099

Name: 2-[(tert-butoxycarbonyl)amino]octanoic acid
SMILES: C(CCCCCC)(C(=O)O)NC(OC(C)(C)C)=O
Molecular Formula: C13H25NO4
Molecular Weight: 259.342 g/mol
Sigma-Aldrich: unprotected form only (CAS: 2187-07-7)
Used as R1 amino acid in UC0098

UC0098

Malaria37-#33 Diketopiperazine
SMILES: c1(c(ccc(c1)CC2N(C(C(NC2=O)CCCCCC)=O)Cc3ccc(o3)CC)O)O
Aldehyde is the same as UC0008
Amine is the same as UC0058
Amino Acid is UC0099

UC0097

Name: 2-[(tert-butoxycarbonyl)amino]-3-(4-chlorophenyl)propanoic acid
SMILES: OC(=O)C(NC(OC(C)(C)C)=O)Cc1ccc(cc1)Cl
CAS: 57292-44-1
Molecular Formula: C14H18ClNO4
Molecular Weight: 299.75 g/mol
Sigma-Aldrich
Used as R1 amino acid in UC0096

UC0096

Malaria37-#32 Diketopiperazine
Name: 3-(4-chlorobenzyl)-6-(3,4-dihydroxybenzyl)-1-(2-oxopropyl)piperazine-2,5-dione
SMILES: c1(c(ccc(c1)CC2C(NC(C(N2CC(C)=O)=O)Cc3ccc(cc3)Cl)=O)O)O
Aldehyde is the same as UC0008
Amine is the same as UC0028
Amino Acid is UC0097

UC0095

Malaria37-#31 Diketopiperazine
SMILES: C1(C(NC(C(N1CCC(C(CO)O)O)=O)CC2CCCCC2)=O)CCCN
Aldehyde is the same as UC0035
Amine is the same as UC0018
Amino Acid is the same as UC0047

UC0094

Name: (5-bromo-2-furyl)methylamine
SMILES: C(N)c1oc(cc1)Br
Molecular Formula: C5H6BrNO
Molecular Weight: 176.011 g/mol
Used as R2 amine in UC0093

UC0093

Malaria37-#30 Diketopiperazine
Name: 1-[(5-bromo-2-furyl)methyl]-6-(3,4-dihydroxybenzyl)-3-ethylpiperazine-2,5-dione
SMILES: c1(c(ccc(c1)CC2C(NC(C(N2Cc3ccc(o3)Br)=O)CC)=O)O)O
Aldehyde is the same as UC0008
Amine is UC0094
Amino Acid is the same as UC0034

UC0092

Name: 1-(2-furyl)methanamine
SMILES: C(N)c1ccco1
CAS: 617-89-0
Molecular Formula: C5H7NO
Molecular Weight: 97.115 g/mol
Sigma-Aldrich
Used as R2 amine in UC0091

UC0091

Malaria37-#29 Diketopiperazine
Name: 6-(3,4-dihydroxybenzyl)-3-ethyl-1-(2-furylmethyl)piperazine-2,5-dione
SMILES: c1(c(ccc(c1)CC2C(NC(C(N2Cc3ccco3)=O)CC)=O)O)O
Aldehyde is the same as UC0008
Amine is UC0092
Amino Acid is the same as UC0034

UC0090

SMILES: C(C(NC(OC(C)(C)C)=O)CCCNC(OC(C)(C)C)=O)(O)=O
Molecular Formula: C15H28N2O6
Molecular Weight: 332.393
Sigma-Aldrich: unproteced form only (CAS: 128551-39-3)
Used as R1 aminoacid in UC0088

UC0089

Name: Hydroxyacetaldehyde
SMILES: OCC=O
CAS: 141-46-8
Molecular Formula: C2H4O2
Molecular Weight: 60.052 g/mol
City Chemical
Used as R3 aldehyde in UC0088

UC0088

Malaria37-#28 Diketopiperazine
Name: 3-(3-aminopropyl)-1-(3,4-dihydroxybenzyl)-6-(hydroxymethyl)piperazine-2,5-dione
SMILES: N1(C(C(NC(C1=O)CCCN)=O)CO)Cc2ccc(c(c2)O)O
Aldehyde is UC0089
Amine is the same as UC0014
Amino Acid is UC0090

Wednesday, June 28, 2006

UC0087

Name: 2-[(tert-butoxycarbonyl)amino]-3-phenylbutanoic acid
SMILES: C(C(NC(OC(C)(C)C)=O)C(c1ccccc1)C)(O)=O
CAS: 90731-57-0
Molecular Formula: C15H21NO4
Molecular Weight: 279.34 g/mol
Sigma-Aldrich and Acros Organics
Used as R1 amino acid in UC0086

UC0086

Malaria37-#27 Diketopiperazine
SMILES: C(CCCC1N(C(C(NC1=O)C(C)c2ccccc2)=O)Cc3ccc(c(c3)O)O)N
Aldehyde is the same as UC0037
Amine is the same as UC0014
Amino Acid is UC0087

UC0085

Malaria37-#26 Diketopiperazine
SMILES: N1(C(C(NC(C1=O)CC2CCCCC2)=O)CCCN)CC(C(CO)O)O
Aldehyde is the same as UC0035
Amine is the same as UC0079
Amino Acid is the same as UC0047

Tuesday, June 27, 2006

UC0084

Malaria37-#25 Diketopiperazine
Name: 6-[(3,4-dihydroxyphenyl)(hydroxy)methyl]-3-isobutyl-1-(2-oxopropyl)piperazine-2,5-dione
SMILES: C(c1cc(c(cc1)O)O)(C2N(C(C(NC2=O)CC(C)C)=O)CC(C)=O)O
Aldehyde is the same as UC0020
Amine is the same as UC0028
Amino Acid is the same as UC0031

UC0083

Name: 2-[(tert-butoxycarbonyl)amino]-4-(ethylthio)butanoic acid
SMILES: N(C(CCSCC)C(=O)O)C(OC(C)(C)C)=O
Molecular Formula: C11H21NO4S
Molecular Weight: 263.355 g/mol
Used as R1 amino acid in UC0081

UC0082

Name: (4,5-dimethyl-2-furyl) methylamine
SMILES: o1c(cc(c1C)C)CN
Molecular Formula: C7H11NO
Molecular Weight: 125.168 g/mol
Used as R2 amine in UC0081

UC0081

Malaria37-#23 Diketopiperazine
SMILES: N1(C(C(NC(C1=O)CCSCC)=O)Cc2cc(c(cc2)O)O)Cc3cc(c(o3)C)C
Aldehyde is the same as UC0008
Amine is UC0082
Amino Acid is UC0083

Monday, June 26, 2006

UC0080

Malaria37-#100 Diketopiperazine
Name: 4-[(2S)-2-(3,4-dihydroxybenzyl)-3,6-dioxopiperazin-1-yl]butanoic acid
SMILES: Oc1ccc(cc1O)CC2C(=O)NCC(=O)N2CCCC(O)=O
Aldehyde is the same as UC0008
Amine is the same as UC0041
Amino Acid is the same as UC0045

UC0079

Name: 4-aminobutane-1,2,3-triol
SMILES: NCC(O)C(O)CO
CAS: 90847-51-1
Used as R2 amine in UC0077

UC0078

Name: tert-butyl (2-hydroxy-5-oxopentyl)carbamate
SMILES: CC(C)(C)OC(=O)NCC(O)CCC=O
Used as R3 aldehyde in UC0077

UC0077

Malaria37-#99 Diketopiperazine
SMILES: OC(CN2C(CCC(O)CN)C(=O)NC(CC1CCCCC1)C2=O)C(O)CO
Aldehyde is UC0078
Amine is UC0079
Amino Acid is the same as UC0047

UC0076

Malaria37-#98 Diketopiperazine
SMILES: Oc1ccc(cc1O)CC3N(Cc2ccc(CC)o2)C(=O)C(CCSC)NC3=O
Aldehyde is the same as UC0008
Amine is UC0058
Amino Acid is the same as UC0002

UC0075

Name: 2-[(tert-butoxycarbonyl)amino]-3,3-dimethylbutanoic acid
SMILES: CC(C)(C)OC(=O)NC(C(O)=O)C(C)(C)C
CAS: 102185-35-3
Molecular Formula: C11H21NO4
Molecular Weight: 231.30 g/mol
Sigma-Aldrich
Used as R1 amino acid in UC0074

UC0074

Malaria37-#97 Diketopiperazine
Name: 3-[5-tert-butyl-1-(3,4,-dihydroxybenzyl)-3,6-dioxopiperazin-2-yl]propanoic acid
SMILES: OC(=O)CCC2C(=O)NC(C(=O)N2Cc1cc(O)c(O)cc1)C(C)(C)C
Aldehyde is the same as UC0044
Amine is the same as UC0014
Amino Acid is UC0075