(2R)-2-[(2-phenyl-1,3-thiazole-4-carbonyl)amino]-3-sulfanylpropanoic acid

C13H12N2O3S2 — CID 71417855

IUPAC(2R)-2-[(2-phenyl-1,3-thiazole-4-carbonyl)amino]-3-sulfanylpropanoic acid
SMILESO=C(N[C@@H](CS)C(=O)O)c1csc(-c2ccccc2)n1
InChIInChI=1S/C13H12N2O3S2/c16-11(14-9(6-19)13(17)18)10-7-20-12(15-10)8-4-2-1-3-5-8/h1-5,7,9,19H,6H2,(H,14,16)(H,17,18)/t9-/m0/s1
InChIKeyJJNOPOFUWGAJCK-VIFPVBQESA-N
MW308.38 g/mol
LogP1.92
Rot. Bonds5

About (2R)-2-[(2-phenyl-1,3-thiazole-4-carbonyl)amino]-3-sulfanylpropanoic acid

(2R)-2-[(2-phenyl-1,3-thiazole-4-carbonyl)amino]-3-sulfanylpropanoic acid (PubChem CID 71417855) has the molecular formula C13H12N2O3S2 and a molecular weight of 308.38 g/mol. Its IUPAC name is (2R)-2-[(2-phenyl-1,3-thiazole-4-carbonyl)amino]-3-sulfanylpropanoic acid.

Molecular Properties

Compound Name(2R)-2-[(2-phenyl-1,3-thiazole-4-carbonyl)amino]-3-sulfanylpropanoic acid
PubChem CID71417855
Molecular FormulaC13H12N2O3S2
Molecular Weight308.38 g/mol
Exact Mass308.03
IUPAC Name(2R)-2-[(2-phenyl-1,3-thiazole-4-carbonyl)amino]-3-sulfanylpropanoic acid
SMILESO=C(N[C@@H](CS)C(=O)O)c1csc(-c2ccccc2)n1
InChIInChI=1S/C13H12N2O3S2/c16-11(14-9(6-19)13(17)18)10-7-20-12(15-10)8-4-2-1-3-5-8/h1-5,7,9,19H,6H2,(H,14,16)(H,17,18)/t9-/m0/s1
InChIKeyJJNOPOFUWGAJCK-VIFPVBQESA-N
XLogP1.92
TPSA79.29 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.38
LogP ≤ 51.92
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

(2R)-4-methyl-2-[(2-phenyl-1,3-thiazole-4-carbonyl)amino]pentanoic acid
CID 92928991
N-ethyl-2-phenyl-1,3-thiazole-4-carboxamide
CID 17398194
3-hydroxy-2-[(2-thiophen-3-yl-1,3-thiazole-4-carbonyl)amino]propanoic acid
CID 43357798
(2R)-5-morpholin-4-yl-5-oxo-2-[(2-phenyl-1,3-thiazole-4-carbonyl)amino]pentanoic acid
CID 122194915
(2S)-2-[(2-thiophen-2-yl-1,3-thiazole-4-carbonyl)amino]butanedioic acid
CID 112733132
(2S)-3-hydroxy-2-[(2-thiophen-2-yl-1,3-thiazole-4-carbonyl)amino]propanoic acid
CID 61151765
(2S)-3-(4-chlorophenyl)-2-[[2-(2-chlorophenyl)-1,3-thiazole-4-carbonyl]amino]propanoic acid
CID 71240358
N-[(2S)-3-hydroxy-1-oxo-1-piperazin-1-ylpropan-2-yl]-2-phenyl-1,3-thiazole-4-carboxamide
CID 141278807
4-methyl-2-[[2-(4-nitrophenyl)-1,3-thiazole-4-carbonyl]amino]pentanoic acid
CID 119188692
2-phenyl-N-(2,2,2-trifluoroethyl)-1,3-thiazole-4-carboxamide
CID 18105647
2-phenyl-N-[(2R)-2-phenylpropyl]-1,3-thiazole-4-carboxamide
CID 9457088
(2R)-2-[[2-(furan-3-yl)-1,3-thiazole-4-carbonyl]amino]-4-methylpentanoic acid
CID 119363475

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[(2-phenyl-1,3-thiazole-4-carbonyl)amino]-3-sulfanylpropanoic acid?
The IUPAC name of (2R)-2-[(2-phenyl-1,3-thiazole-4-carbonyl)amino]-3-sulfanylpropanoic acid (CID 71417855) is (2R)-2-[(2-phenyl-1,3-thiazole-4-carbonyl)amino]-3-sulfanylpropanoic acid.
What is the SMILES notation for (2R)-2-[(2-phenyl-1,3-thiazole-4-carbonyl)amino]-3-sulfanylpropanoic acid?
The canonical SMILES for (2R)-2-[(2-phenyl-1,3-thiazole-4-carbonyl)amino]-3-sulfanylpropanoic acid is O=C(N[C@@H](CS)C(=O)O)c1csc(-c2ccccc2)n1.
What is the InChIKey of (2R)-2-[(2-phenyl-1,3-thiazole-4-carbonyl)amino]-3-sulfanylpropanoic acid?
The InChIKey is JJNOPOFUWGAJCK-VIFPVBQESA-N. The full InChI is InChI=1S/C13H12N2O3S2/c16-11(14-9(6-19)13(17)18)10-7-20-12(15-10)8-4-2-1-3-5-8/h1-5,7,9,19H,6H2,(H,14,16)(H,17,18)/t9-/m0/s1.
What are the key properties of (2R)-2-[(2-phenyl-1,3-thiazole-4-carbonyl)amino]-3-sulfanylpropanoic acid?
(2R)-2-[(2-phenyl-1,3-thiazole-4-carbonyl)amino]-3-sulfanylpropanoic acid has a molecular weight of 308.38 g/mol, XLogP of 1.92, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[(2-phenyl-1,3-thiazole-4-carbonyl)amino]-3-sulfanylpropanoic acid is sourced from PubChem (CID 71417855), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).