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

• ChemBase ID: 193178
• Molecular Formular: C19H20N2O5
• Molecular Mass: 356.3725
• Monoisotopic Mass: 356.13722175
• SMILES: c1(c(NC(=O)c2ccc(cc2)OC)cccc1)C(=O)NCCCC(=O)O
• Canonical SMILES: COc1ccc(cc1)C(=O)Nc1ccccc1C(=O)NCCCC(=O)O
• InChI: InChI=1S/C19H20N2O5/c1-26-14-10-8-13(9-11-14)18(24)21-16-6-3-2-5-15(16)19(25)20-12-4-7-17(22)23/h2-3,5-6,8-11H,4,7,12H2,1H3,(H,20,25)(H,21,24)(H,22,23)
• InChIKey: WFOSLZPLFCAXQZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164249088
• PubChem CID: 1792801

CALCULATED PROPERTIES

• Acid pKa: 3.9744945
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): 1.1014398
• LogD (pH = 7.4): -0.538275
• Log P: 2.635433
• Molar Refractivity: 97.5688 cm^3
• Polarizability: 36.206963 Å^3
• Polar Surface Area: 104.73 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds