3-[(2E,4E)-5-phenyl-2-(phenylformamido)penta-2,4-dienamido]propanoic acid

• ChemBase ID: 119242
• Molecular Formular: C21H20N2O4
• Molecular Mass: 364.3945
• Monoisotopic Mass: 364.14230713
• SMILES: C(=O)(N/C(=C/C=C/c1ccccc1)/C(=O)NCCC(=O)O)c1ccccc1
• Canonical SMILES: OC(=O)CCNC(=O)/C(=C\C=C\c1ccccc1)/NC(=O)c1ccccc1
• InChI: InChI=1S/C21H20N2O4/c24-19(25)14-15-22-21(27)18(13-7-10-16-8-3-1-4-9-16)23-20(26)17-11-5-2-6-12-17/h1-13H,14-15H2,(H,22,27)(H,23,26)(H,24,25)/b10-7+,18-13+
• InChIKey: LCHWSKYUXRJEFA-CVUDBVLYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[(2E,4E)-5-phenyl-2-(phenylformamido)penta-2,4-dienamido]propanoic acid
• IUPAC Traditional name: 3-[(2E,4E)-5-phenyl-2-(phenylformamido)penta-2,4-dienamido]propanoic acid
• Synonyms: 3-((2E,4E)-2-benzamido-5-phenylpenta-2,4-dienamido)propanoic acid

Database IDs

• PubChem SID: 162107453
• PubChem CID: 5754774

CALCULATED PROPERTIES

• Acid pKa: 3.9064274
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 0.7122892
• LogD (pH = 7.4): -0.89826846
• Log P: 2.312214
• Molar Refractivity: 104.6206 cm^3
• Polarizability: 38.799477 Å^3
• Polar Surface Area: 95.5 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true