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

• ChemBase ID: 213981
• Molecular Formular: C15H22N2O4
• Molecular Mass: 294.34618
• Monoisotopic Mass: 294.15795719
• SMILES: C(=O)(N[C@H](C(=O)O)CC(C)C)NCc1cc(OC)ccc1
• Canonical SMILES: COc1cccc(c1)CNC(=O)N[C@H](C(=O)O)CC(C)C
• InChI: InChI=1S/C15H22N2O4/c1-10(2)7-13(14(18)19)17-15(20)16-9-11-5-4-6-12(8-11)21-3/h4-6,8,10,13H,7,9H2,1-3H3,(H,18,19)(H2,16,17,20)/t13-/m0/s1
• InChIKey: DKDAWRFLUBCYLM-ZDUSSCGKSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164269891
• PubChem CID: 2012687

CALCULATED PROPERTIES

• Acid pKa: 3.7717283
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 0.22167185
• LogD (pH = 7.4): -1.3239605
• Log P: 1.9511778
• Molar Refractivity: 78.2639 cm^3
• Polarizability: 30.465578 Å^3
• Polar Surface Area: 87.66 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds