(2S)-2-{[2-(4-methoxybenzamido)phenyl]formamido}butanoic acid

• ChemBase ID: 187602
• Molecular Formular: C19H20N2O5
• Molecular Mass: 356.3725
• Monoisotopic Mass: 356.13722175
• SMILES: C(=O)(c1c(NC(=O)c2ccc(cc2)OC)cccc1)N[C@H](C(=O)O)CC
• Canonical SMILES: COc1ccc(cc1)C(=O)Nc1ccccc1C(=O)N[C@H](C(=O)O)CC
• InChI: InChI=1S/C19H20N2O5/c1-3-15(19(24)25)20-18(23)14-6-4-5-7-16(14)21-17(22)12-8-10-13(26-2)11-9-12/h4-11,15H,3H2,1-2H3,(H,20,23)(H,21,22)(H,24,25)/t15-/m0/s1
• InChIKey: ICPRRRIOSWIIEG-HNNXBMFYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-2-{[2-(4-methoxybenzamido)phenyl]formamido}butanoic acid
• IUPAC Traditional name: (2S)-2-{[2-(4-methoxybenzamido)phenyl]formamido}butanoic acid

Database IDs

• PubChem SID: 164243512
• PubChem CID: 1112018

CALCULATED PROPERTIES

• Acid pKa: 3.2717555
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): 0.99140406
• LogD (pH = 7.4): -0.23107705
• Log P: 3.2010458
• Molar Refractivity: 97.1323 cm^3
• Polarizability: 36.206852 Å^3
• Polar Surface Area: 104.73 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds