3-[(2E)-3-(2-ethoxyphenyl)-2-(phenylformamido)prop-2-enamido]propanoic acid

• ChemBase ID: 181016
• Molecular Formular: C21H22N2O5
• Molecular Mass: 382.40978
• Monoisotopic Mass: 382.15287181
• SMILES: C(=C\c1c(OCC)cccc1)(/NC(=O)c1ccccc1)\C(=O)NCCC(=O)O
• Canonical SMILES: CCOc1ccccc1/C=C(\C(=O)NCCC(=O)O)/NC(=O)c1ccccc1
• InChI: InChI=1S/C21H22N2O5/c1-2-28-18-11-7-6-10-16(18)14-17(21(27)22-13-12-19(24)25)23-20(26)15-8-4-3-5-9-15/h3-11,14H,2,12-13H2,1H3,(H,22,27)(H,23,26)(H,24,25)/b17-14+
• InChIKey: FMBKLHOPDIIQCC-SAPNQHFASA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[(2E)-3-(2-ethoxyphenyl)-2-(phenylformamido)prop-2-enamido]propanoic acid
• IUPAC Traditional name: 3-[(2E)-3-(2-ethoxyphenyl)-2-(phenylformamido)prop-2-enamido]propanoic acid

Database IDs

• PubChem SID: 164236926
• PubChem CID: 6111409

CALCULATED PROPERTIES

• Acid pKa: 3.6202722
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): 0.107987575
• LogD (pH = 7.4): -1.3518516
• Log P: 1.9841349
• Molar Refractivity: 105.5138 cm^3
• Polarizability: 39.735424 Å^3
• Polar Surface Area: 104.73 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds