(2S)-2-({[2-(3,4-dimethoxyphenyl)ethyl]carbamoyl}amino)-4-methylpentanoic acid

• ChemBase ID: 201939
• Molecular Formular: C17H26N2O5
• Molecular Mass: 338.39874
• Monoisotopic Mass: 338.18417194
• SMILES: C(=O)(N[C@H](C(=O)O)CC(C)C)NCCc1cc(c(cc1)OC)OC
• Canonical SMILES: COc1cc(CCNC(=O)N[C@H](C(=O)O)CC(C)C)ccc1OC
• InChI: InChI=1S/C17H26N2O5/c1-11(2)9-13(16(20)21)19-17(22)18-8-7-12-5-6-14(23-3)15(10-12)24-4/h5-6,10-11,13H,7-9H2,1-4H3,(H,20,21)(H2,18,19,22)/t13-/m0/s1
• InChIKey: COWDUDUUKGMYOB-ZDUSSCGKSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164257849
• PubChem CID: 1762589

CALCULATED PROPERTIES

• Acid pKa: 3.8941467
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): 0.47082946
• LogD (pH = 7.4): -1.134438
• Log P: 2.0821679
• Molar Refractivity: 89.4821 cm^3
• Polarizability: 34.843334 Å^3
• Polar Surface Area: 96.89 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds