(2S)-2-{[(2-chlorophenyl)carbamoyl]amino}-4-(methylsulfanyl)butanoic acid

• ChemBase ID: 214079
• Molecular Formular: C12H15ClN2O3S
• Molecular Mass: 302.7771
• Monoisotopic Mass: 302.04919103
• SMILES: C(=O)(Nc1c(Cl)cccc1)N[C@H](C(=O)O)CCSC
• Canonical SMILES: CSCC[C@@H](C(=O)O)NC(=O)Nc1ccccc1Cl
• InChI: InChI=1S/C12H15ClN2O3S/c1-19-7-6-10(11(16)17)15-12(18)14-9-5-3-2-4-8(9)13/h2-5,10H,6-7H2,1H3,(H,16,17)(H2,14,15,18)/t10-/m0/s1
• InChIKey: CAVDJXSLEBZTEN-JTQLQIEISA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164269989
• PubChem CID: 1866207

CALCULATED PROPERTIES

• Acid pKa: 3.6935844
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): 0.5983024
• LogD (pH = 7.4): -0.9047461
• Log P: 2.4033074
• Molar Refractivity: 76.9664 cm^3
• Polarizability: 29.247993 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