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

• ChemBase ID: 182968
• Molecular Formular: C22H24N2O5
• Molecular Mass: 396.43636
• Monoisotopic Mass: 396.16852188
• SMILES: C(=C\c1ccccc1)(/NC(=O)c1ccc(cc1)OCC)\C(=O)NCCCC(=O)O
• Canonical SMILES: CCOc1ccc(cc1)C(=O)N/C(=C/c1ccccc1)/C(=O)NCCCC(=O)O
• InChI: InChI=1S/C22H24N2O5/c1-2-29-18-12-10-17(11-13-18)21(27)24-19(15-16-7-4-3-5-8-16)22(28)23-14-6-9-20(25)26/h3-5,7-8,10-13,15H,2,6,9,14H2,1H3,(H,23,28)(H,24,27)(H,25,26)/b19-15+
• InChIKey: ZSVALJLSOFXGSV-XDJHFCHBSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164238878
• PubChem CID: 1760815

CALCULATED PROPERTIES

• Acid pKa: 3.9681714
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): 0.73241526
• LogD (pH = 7.4): -0.9044233
• Log P: 2.2727962
• Molar Refractivity: 110.2688 cm^3
• Polarizability: 41.569946 Å^3
• Polar Surface Area: 104.73 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds