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

• ChemBase ID: 214280
• Molecular Formular: C12H15ClN2O3
• Molecular Mass: 270.7121
• Monoisotopic Mass: 270.07712003
• SMILES: C(=O)(N[C@H](C(=O)O)C(C)C)Nc1cc(Cl)ccc1
• Canonical SMILES: O=C(N[C@H](C(=O)O)C(C)C)Nc1cccc(c1)Cl
• InChI: InChI=1S/C12H15ClN2O3/c1-7(2)10(11(16)17)15-12(18)14-9-5-3-4-8(13)6-9/h3-7,10H,1-2H3,(H,16,17)(H2,14,15,18)/t10-/m0/s1
• InChIKey: XULPKQAQFXKSRR-JTQLQIEISA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164270190
• PubChem CID: 942805

CALCULATED PROPERTIES

• Acid pKa: 3.673479
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): 0.81494814
• LogD (pH = 7.4): -0.6765906
• Log P: 2.6393743
• Molar Refractivity: 68.8733 cm^3
• Polarizability: 26.171686 Å^3
• Polar Surface Area: 78.43 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds