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

• ChemBase ID: 213696
• Molecular Formular: C14H20N2O3S
• Molecular Mass: 296.3852
• Monoisotopic Mass: 296.11946351
• SMILES: C(=O)(N[C@H](C(=O)O)CCSC)Nc1cc(c(cc1)C)C
• Canonical SMILES: CSCC[C@@H](C(=O)O)NC(=O)Nc1ccc(c(c1)C)C
• InChI: InChI=1S/C14H20N2O3S/c1-9-4-5-11(8-10(9)2)15-14(19)16-12(13(17)18)6-7-20-3/h4-5,8,12H,6-7H2,1-3H3,(H,17,18)(H2,15,16,19)/t12-/m0/s1
• InChIKey: PBQAEMCKWDSPNV-LBPRGKRZSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164269606
• PubChem CID: 2025963

CALCULATED PROPERTIES

• Acid pKa: 3.8993132
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): 1.219748
• LogD (pH = 7.4): -0.38784066
• Log P: 2.8261054
• Molar Refractivity: 82.244 cm^3
• Polarizability: 30.832506 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