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

• ChemBase ID: 214272
• Molecular Formular: C14H20N2O4
• Molecular Mass: 280.3196
• Monoisotopic Mass: 280.14230713
• SMILES: C(=O)(N[C@H](C(=O)O)CC(C)C)Nc1cc(OC)ccc1
• Canonical SMILES: COc1cccc(c1)NC(=O)N[C@H](C(=O)O)CC(C)C
• InChI: InChI=1S/C14H20N2O4/c1-9(2)7-12(13(17)18)16-14(19)15-10-5-4-6-11(8-10)20-3/h4-6,8-9,12H,7H2,1-3H3,(H,17,18)(H2,15,16,19)/t12-/m0/s1
• InChIKey: LSDBQYQRDRRHLL-LBPRGKRZSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164270182
• PubChem CID: 941604

CALCULATED PROPERTIES

• Acid pKa: 3.6285534
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 0.37646782
• LogD (pH = 7.4): -1.0885886
• Log P: 2.2442732
• Molar Refractivity: 75.2097 cm^3
• Polarizability: 28.62409 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