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

• ChemBase ID: 214642
• Molecular Formular: C13H17ClN2O3
• Molecular Mass: 284.73868
• Monoisotopic Mass: 284.09277009
• SMILES: C(=O)(N[C@H](C(=O)O)CC(C)C)Nc1c(Cl)cccc1
• Canonical SMILES: CC(C[C@@H](C(=O)O)NC(=O)Nc1ccccc1Cl)C
• InChI: InChI=1S/C13H17ClN2O3/c1-8(2)7-11(12(17)18)16-13(19)15-10-6-4-3-5-9(10)14/h3-6,8,11H,7H2,1-2H3,(H,17,18)(H2,15,16,19)/t11-/m0/s1
• InChIKey: YYNJKBJNJVNWBL-NSHDSACASA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164270552
• PubChem CID: 941718

CALCULATED PROPERTIES

• Acid pKa: 3.7741506
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): 1.2788237
• LogD (pH = 7.4): -0.2680806
• Log P: 3.005989
• Molar Refractivity: 73.5513 cm^3
• Polarizability: 28.011091 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