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

• ChemBase ID: 201706
• Molecular Formular: C16H24N2O4
• Molecular Mass: 308.37276
• Monoisotopic Mass: 308.17360726
• SMILES: C(=O)(N[C@H](C(=O)O)CC(C)C)NCCc1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)CCNC(=O)N[C@H](C(=O)O)CC(C)C
• InChI: InChI=1S/C16H24N2O4/c1-11(2)10-14(15(19)20)18-16(21)17-9-8-12-4-6-13(22-3)7-5-12/h4-7,11,14H,8-10H2,1-3H3,(H,19,20)(H2,17,18,21)/t14-/m0/s1
• InChIKey: SYHZJGKGBLQNDG-AWEZNQCLSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164257616
• PubChem CID: 1761440

CALCULATED PROPERTIES

• Acid pKa: 4.012401
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 0.74225914
• LogD (pH = 7.4): -0.9120751
• Log P: 2.239839
• Molar Refractivity: 83.0189 cm^3
• Polarizability: 32.30152 Å^3
• Polar Surface Area: 87.66 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds