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

• ChemBase ID: 119237
• Molecular Formular: C20H18N2O4
• Molecular Mass: 350.36792
• Monoisotopic Mass: 350.12665707
• SMILES: C(=O)(N/C(=C/C=C/c1ccccc1)/C(=O)NCC(=O)O)c1ccccc1
• Canonical SMILES: OC(=O)CNC(=O)/C(=C\C=C\c1ccccc1)/NC(=O)c1ccccc1
• InChI: InChI=1S/C20H18N2O4/c23-18(24)14-21-20(26)17(13-7-10-15-8-3-1-4-9-15)22-19(25)16-11-5-2-6-12-16/h1-13H,14H2,(H,21,26)(H,22,25)(H,23,24)/b10-7+,17-13+
• InChIKey: GTRXDLWUVNCUFR-UVZCHINQSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 162107450
• PubChem CID: 5763712

CALCULATED PROPERTIES

• Acid pKa: 3.4920225
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 0.075577684
• LogD (pH = 7.4): -1.3026371
• Log P: 2.075201
• Molar Refractivity: 99.9212 cm^3
• Polarizability: 36.960438 Å^3
• Polar Surface Area: 95.5 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds