(2S)-2-{[(3-chloro-4-methylphenyl)carbamoyl]amino}-4-(methylsulfanyl)butanoic acid

• ChemBase ID: 214637
• Molecular Formular: C13H17ClN2O3S
• Molecular Mass: 316.80368
• Monoisotopic Mass: 316.06484109
• SMILES: C(=O)(N[C@H](C(=O)O)CCSC)Nc1cc(c(cc1)C)Cl
• Canonical SMILES: CSCC[C@@H](C(=O)O)NC(=O)Nc1ccc(c(c1)Cl)C
• InChI: InChI=1S/C13H17ClN2O3S/c1-8-3-4-9(7-10(8)14)15-13(19)16-11(12(17)18)5-6-20-2/h3-4,7,11H,5-6H2,1-2H3,(H,17,18)(H2,15,16,19)/t11-/m0/s1
• InChIKey: ITSKINKCMFKKBA-NSHDSACASA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-2-{[(3-chloro-4-methylphenyl)carbamoyl]amino}-4-(methylsulfanyl)butanoic acid
• IUPAC Traditional name: (2S)-2-{[(3-chloro-4-methylphenyl)carbamoyl]amino}-4-(methylsulfanyl)butanoic acid

Database IDs

• PubChem SID: 164270547
• PubChem CID: 7096978

CALCULATED PROPERTIES

• Acid pKa: 3.6360147
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): 1.0561256
• LogD (pH = 7.4): -0.4134016
• Log P: 2.9167287
• Molar Refractivity: 82.0076 cm^3
• Polarizability: 30.989525 Å^3
• Polar Surface Area: 78.43 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds