(2S)-2-[(cyclopropylcarbamoyl)amino]-4-(methylsulfanyl)butanoic acid

• ChemBase ID: 214533
• Molecular Formular: C9H16N2O3S
• Molecular Mass: 232.29994
• Monoisotopic Mass: 232.08816338
• SMILES: C(=O)(N[C@H](C(=O)O)CCSC)NC1CC1
• Canonical SMILES: CSCC[C@@H](C(=O)O)NC(=O)NC1CC1
• InChI: InChI=1S/C9H16N2O3S/c1-15-5-4-7(8(12)13)11-9(14)10-6-2-3-6/h6-7H,2-5H2,1H3,(H,12,13)(H2,10,11,14)/t7-/m0/s1
• InChIKey: AHKOZPBSSKNWEN-ZETCQYMHSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-2-[(cyclopropylcarbamoyl)amino]-4-(methylsulfanyl)butanoic acid
• IUPAC Traditional name: (2S)-2-[(cyclopropylcarbamoyl)amino]-4-(methylsulfanyl)butanoic acid

Database IDs

• PubChem SID: 164270443
• PubChem CID: 7096952

CALCULATED PROPERTIES

• Acid pKa: 4.014882
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): -1.2479411
• LogD (pH = 7.4): -2.9032135
• Log P: 0.24725874
• Molar Refractivity: 57.8144 cm^3
• Polarizability: 22.587486 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