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

• ChemBase ID: 201560
• Molecular Formular: C16H24N2O5
• Molecular Mass: 324.37216
• Monoisotopic Mass: 324.16852188
• SMILES: C(=O)(N[C@H](C(=O)O)C(C)C)NCCc1cc(c(cc1)OC)OC
• Canonical SMILES: COc1cc(CCNC(=O)N[C@H](C(=O)O)C(C)C)ccc1OC
• InChI: InChI=1S/C16H24N2O5/c1-10(2)14(15(19)20)18-16(21)17-8-7-11-5-6-12(22-3)13(9-11)23-4/h5-6,9-10,14H,7-8H2,1-4H3,(H,19,20)(H2,17,18,21)/t14-/m0/s1
• InChIKey: YJOKITQTAGHBMF-AWEZNQCLSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164257470
• PubChem CID: 1760384

CALCULATED PROPERTIES

• Acid pKa: 3.8225877
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): 0.035168603
• LogD (pH = 7.4): -1.5363116
• Log P: 1.7155528
• Molar Refractivity: 84.8041 cm^3
• Polarizability: 33.01173 Å^3
• Polar Surface Area: 96.89 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds