3-[[2-(2-methylphenyl)-1,3-thiazole-4-carbonyl]amino]-4-phenylbutanoic acid

C21H20N2O3S — CID 71240060

IUPAC3-[[2-(2-methylphenyl)-1,3-thiazole-4-carbonyl]amino]-4-phenylbutanoic acid
SMILESCc1ccccc1-c1nc(C(=O)NC(CC(=O)O)Cc2ccccc2)cs1
InChIInChI=1S/C21H20N2O3S/c1-14-7-5-6-10-17(14)21-23-18(13-27-21)20(26)22-16(12-19(24)25)11-15-8-3-2-4-9-15/h2-10,13,16H,11-12H2,1H3,(H,22,26)(H,24,25)
InChIKeyLSRAYKBPQKBBAZ-UHFFFAOYSA-N
MW380.47 g/mol
LogP3.93
Rot. Bonds7

About 3-[[2-(2-methylphenyl)-1,3-thiazole-4-carbonyl]amino]-4-phenylbutanoic acid

3-[[2-(2-methylphenyl)-1,3-thiazole-4-carbonyl]amino]-4-phenylbutanoic acid (PubChem CID 71240060) has the molecular formula C21H20N2O3S and a molecular weight of 380.47 g/mol. Its IUPAC name is 3-[[2-(2-methylphenyl)-1,3-thiazole-4-carbonyl]amino]-4-phenylbutanoic acid.

Molecular Properties

Compound Name3-[[2-(2-methylphenyl)-1,3-thiazole-4-carbonyl]amino]-4-phenylbutanoic acid
PubChem CID71240060
Molecular FormulaC21H20N2O3S
Molecular Weight380.47 g/mol
Exact Mass380.12
IUPAC Name3-[[2-(2-methylphenyl)-1,3-thiazole-4-carbonyl]amino]-4-phenylbutanoic acid
SMILESCc1ccccc1-c1nc(C(=O)NC(CC(=O)O)Cc2ccccc2)cs1
InChIInChI=1S/C21H20N2O3S/c1-14-7-5-6-10-17(14)21-23-18(13-27-21)20(26)22-16(12-19(24)25)11-15-8-3-2-4-9-15/h2-10,13,16H,11-12H2,1H3,(H,22,26)(H,24,25)
InChIKeyLSRAYKBPQKBBAZ-UHFFFAOYSA-N
XLogP3.93
TPSA79.29 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.47
LogP ≤ 53.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

(2S)-3-methyl-2-[[2-(2-methylphenyl)-1,3-thiazole-4-carbonyl]amino]butanoic acid
CID 119360719
3-(2,3-dichlorophenyl)-3-[[2-(2-methylphenyl)-1,3-thiazole-4-carbonyl]amino]propanoic acid
CID 71240043
N-(2-amino-1-cyclopropylethyl)-2-(2-methylphenyl)-1,3-thiazole-4-carboxamide
CID 119616438
6-[[2-(2-methylphenyl)-1,3-thiazole-4-carbonyl]amino]hexanoic acid
CID 119219951
N-[2-(methylamino)propyl]-2-(2-methylphenyl)-1,3-thiazole-4-carboxamide;hydrochloride
CID 120830156
(3S)-3-[[2-(2-methylphenyl)-1,3-thiazole-4-carbonyl]amino]-3-phenylpropanoic acid;(3S)-3-(2-methylphenyl)-3-[[2-[4-(trifluoromethyl)phenyl]-1,3-thiazole-4-carbonyl]amino]propanoic acid
CID 159631973
N-[2-(methylamino)ethyl]-2-(2-methylphenyl)-1,3-thiazole-4-carboxamide;hydrochloride
CID 119503151
2-amino-N-(1-phenylpropan-2-yl)-1,3-thiazole-4-carboxamide
CID 63010937
(3S)-3-[[2-(2-fluorophenyl)-1,3-thiazole-4-carbonyl]amino]-3-phenylpropanoic acid
CID 71239923
N-[2-(ethylamino)ethyl]-2-(2-methylphenyl)-1,3-thiazole-4-carboxamide;hydrochloride
CID 119508196
2-(2-methylphenyl)-N-(2H-tetrazol-5-yl)-1,3-thiazole-4-carboxamide
CID 15623106
N-(1-amino-2,3-dimethylbutan-2-yl)-2-(2-methylphenyl)-1,3-thiazole-4-carboxamide;hydrochloride
CID 119608056

Frequently Asked Questions

What is the IUPAC name of 3-[[2-(2-methylphenyl)-1,3-thiazole-4-carbonyl]amino]-4-phenylbutanoic acid?
The IUPAC name of 3-[[2-(2-methylphenyl)-1,3-thiazole-4-carbonyl]amino]-4-phenylbutanoic acid (CID 71240060) is 3-[[2-(2-methylphenyl)-1,3-thiazole-4-carbonyl]amino]-4-phenylbutanoic acid.
What is the SMILES notation for 3-[[2-(2-methylphenyl)-1,3-thiazole-4-carbonyl]amino]-4-phenylbutanoic acid?
The canonical SMILES for 3-[[2-(2-methylphenyl)-1,3-thiazole-4-carbonyl]amino]-4-phenylbutanoic acid is Cc1ccccc1-c1nc(C(=O)NC(CC(=O)O)Cc2ccccc2)cs1.
What is the InChIKey of 3-[[2-(2-methylphenyl)-1,3-thiazole-4-carbonyl]amino]-4-phenylbutanoic acid?
The InChIKey is LSRAYKBPQKBBAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20N2O3S/c1-14-7-5-6-10-17(14)21-23-18(13-27-21)20(26)22-16(12-19(24)25)11-15-8-3-2-4-9-15/h2-10,13,16H,11-12H2,1H3,(H,22,26)(H,24,25).
What are the key properties of 3-[[2-(2-methylphenyl)-1,3-thiazole-4-carbonyl]amino]-4-phenylbutanoic acid?
3-[[2-(2-methylphenyl)-1,3-thiazole-4-carbonyl]amino]-4-phenylbutanoic acid has a molecular weight of 380.47 g/mol, XLogP of 3.93, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-(2-methylphenyl)-1,3-thiazole-4-carbonyl]amino]-4-phenylbutanoic acid is sourced from PubChem (CID 71240060), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).