(2S)-2-{[(4-chlorophenyl)carbamoyl]amino}-3-methylpentanoic acid

• ChemBase ID: 213701
• Molecular Formular: C13H17ClN2O3
• Molecular Mass: 284.73868
• Monoisotopic Mass: 284.09277009
• SMILES: C(=O)(N[C@H](C(=O)O)C(CC)C)Nc1ccc(Cl)cc1
• Canonical SMILES: CCC([C@@H](C(=O)O)NC(=O)Nc1ccc(cc1)Cl)C
• InChI: InChI=1S/C13H17ClN2O3/c1-3-8(2)11(12(17)18)16-13(19)15-10-6-4-9(14)5-7-10/h4-8,11H,3H2,1-2H3,(H,17,18)(H2,15,16,19)/t8?,11-/m0/s1
• InChIKey: ITGILGVFQHJKHM-LYNSQETBSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-2-{[(4-chlorophenyl)carbamoyl]amino}-3-methylpentanoic acid
• IUPAC Traditional name: (2S)-2-{[(4-chlorophenyl)carbamoyl]amino}-3-methylpentanoic acid

Database IDs

• PubChem SID: 164269611
• PubChem CID: 16405184

CALCULATED PROPERTIES

• Acid pKa: 3.763444
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): 1.3464336
• LogD (pH = 7.4): -0.19484721
• Log P: 3.083943
• Molar Refractivity: 73.4743 cm^3
• Polarizability: 27.995113 Å^3
• Polar Surface Area: 78.43 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds