3-[(2E)-2-[(4-ethoxyphenyl)formamido]-3-phenylprop-2-enamido]propanoic acid

• ChemBase ID: 182658
• Molecular Formular: C21H22N2O5
• Molecular Mass: 382.40978
• Monoisotopic Mass: 382.15287181
• SMILES: C(=C\c1ccccc1)(/NC(=O)c1ccc(cc1)OCC)\C(=O)NCCC(=O)O
• Canonical SMILES: CCOc1ccc(cc1)C(=O)N/C(=C/c1ccccc1)/C(=O)NCCC(=O)O
• InChI: InChI=1S/C21H22N2O5/c1-2-28-17-10-8-16(9-11-17)20(26)23-18(14-15-6-4-3-5-7-15)21(27)22-13-12-19(24)25/h3-11,14H,2,12-13H2,1H3,(H,22,27)(H,23,26)(H,24,25)/b18-14+
• InChIKey: BQSQOFVZGRKIHC-NBVRZTHBSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[(2E)-2-[(4-ethoxyphenyl)formamido]-3-phenylprop-2-enamido]propanoic acid
• IUPAC Traditional name: 3-[(2E)-2-[(4-ethoxyphenyl)formamido]-3-phenylprop-2-enamido]propanoic acid

Database IDs

• PubChem SID: 164238568
• PubChem CID: 1753855

CALCULATED PROPERTIES

• Acid pKa: 3.858726
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): 0.33842224
• LogD (pH = 7.4): -1.2503972
• Log P: 1.9841349
• Molar Refractivity: 105.5138 cm^3
• Polarizability: 39.733437 Å^3
• Polar Surface Area: 104.73 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds