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

• ChemBase ID: 205142
• Molecular Formular: C14H20N2O4
• Molecular Mass: 280.3196
• Monoisotopic Mass: 280.14230713
• SMILES: C(=O)(N[C@H](C(=O)O)C(C)C)NCc1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)CNC(=O)N[C@H](C(=O)O)C(C)C
• InChI: InChI=1S/C14H20N2O4/c1-9(2)12(13(17)18)16-14(19)15-8-10-4-6-11(20-3)7-5-10/h4-7,9,12H,8H2,1-3H3,(H,17,18)(H2,15,16,19)/t12-/m0/s1
• InChIKey: OMNFNYCOKDENII-LBPRGKRZSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164261052
• PubChem CID: 1772061

CALCULATED PROPERTIES

• Acid pKa: 3.8834424
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): -0.037096247
• LogD (pH = 7.4): -1.6375043
• Log P: 1.5845629
• Molar Refractivity: 73.5859 cm^3
• Polarizability: 28.632938 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