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

• ChemBase ID: 214480
• Molecular Formular: C14H20N2O4
• Molecular Mass: 280.3196
• Monoisotopic Mass: 280.14230713
• SMILES: C(=O)(N[C@H](C(=O)O)C(CC)C)Nc1ccc(cc1)OC
• Canonical SMILES: CCC([C@@H](C(=O)O)NC(=O)Nc1ccc(cc1)OC)C
• InChI: InChI=1S/C14H20N2O4/c1-4-9(2)12(13(17)18)16-14(19)15-10-5-7-11(20-3)8-6-10/h5-9,12H,4H2,1-3H3,(H,17,18)(H2,15,16,19)/t9?,12-/m0/s1
• InChIKey: QGJAFAIXCRURHK-ACGXKRRESA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164270390
• PubChem CID: 16405375

CALCULATED PROPERTIES

• Acid pKa: 3.6595855
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 0.48438248
• LogD (pH = 7.4): -0.99907947
• Log P: 2.322227
• Molar Refractivity: 75.1327 cm^3
• Polarizability: 28.623238 Å^3
• Polar Surface Area: 87.66 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds