3-{[2-(4-methoxybenzamido)phenyl]formamido}propanoic acid

• ChemBase ID: 186801
• Molecular Formular: C18H18N2O5
• Molecular Mass: 342.34592
• Monoisotopic Mass: 342.12157169
• SMILES: c1(c(NC(=O)c2ccc(cc2)OC)cccc1)C(=O)NCCC(=O)O
• Canonical SMILES: COc1ccc(cc1)C(=O)Nc1ccccc1C(=O)NCCC(=O)O
• InChI: InChI=1S/C18H18N2O5/c1-25-13-8-6-12(7-9-13)17(23)20-15-5-3-2-4-14(15)18(24)19-11-10-16(21)22/h2-9H,10-11H2,1H3,(H,19,24)(H,20,23)(H,21,22)
• InChIKey: DCMMHXXTOVDOCY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{[2-(4-methoxybenzamido)phenyl]formamido}propanoic acid
• IUPAC Traditional name: 3-{[2-(4-methoxybenzamido)phenyl]formamido}propanoic acid

Database IDs

• PubChem SID: 164242711
• PubChem CID: 780673

CALCULATED PROPERTIES

• Acid pKa: 3.7547219
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): 0.6008283
• LogD (pH = 7.4): -0.9360108
• Log P: 2.3467717
• Molar Refractivity: 92.8138 cm^3
• Polarizability: 34.37441 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