3-[(2Z)-3-(4-methoxyphenyl)-2-(phenylformamido)prop-2-enamido]butanoic acid

• ChemBase ID: 181033
• Molecular Formular: C21H22N2O5
• Molecular Mass: 382.40978
• Monoisotopic Mass: 382.15287181
• SMILES: C(=C\c1ccc(cc1)OC)(/C(=O)NC(CC(=O)O)C)\NC(=O)c1ccccc1
• Canonical SMILES: COc1ccc(cc1)/C=C(/C(=O)NC(CC(=O)O)C)\NC(=O)c1ccccc1
• InChI: InChI=1S/C21H22N2O5/c1-14(12-19(24)25)22-21(27)18(13-15-8-10-17(28-2)11-9-15)23-20(26)16-6-4-3-5-7-16/h3-11,13-14H,12H2,1-2H3,(H,22,27)(H,23,26)(H,24,25)/b18-13-
• InChIKey: FBSPTNMBKPSGNY-AQTBWJFISA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[(2Z)-3-(4-methoxyphenyl)-2-(phenylformamido)prop-2-enamido]butanoic acid
• IUPAC Traditional name: 3-[(2Z)-3-(4-methoxyphenyl)-2-(phenylformamido)prop-2-enamido]butanoic acid

Database IDs

• PubChem SID: 164236943
• PubChem CID: 16395110

CALCULATED PROPERTIES

• Acid pKa: 3.866096
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): 0.40519187
• LogD (pH = 7.4): -1.1870371
• Log P: 2.043902
• Molar Refractivity: 105.184 cm^3
• Polarizability: 39.73334 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