4-[(2E)-3-phenyl-2-(phenylformamido)prop-2-enamido]butanoic acid

• ChemBase ID: 182476
• Molecular Formular: C20H20N2O4
• Molecular Mass: 352.3838
• Monoisotopic Mass: 352.14230713
• SMILES: C(=C\c1ccccc1)(/NC(=O)c1ccccc1)\C(=O)NCCCC(=O)O
• Canonical SMILES: OC(=O)CCCNC(=O)/C(=C\c1ccccc1)/NC(=O)c1ccccc1
• InChI: InChI=1S/C20H20N2O4/c23-18(24)12-7-13-21-20(26)17(14-15-8-3-1-4-9-15)22-19(25)16-10-5-2-6-11-16/h1-6,8-11,14H,7,12-13H2,(H,21,26)(H,22,25)(H,23,24)/b17-14+
• InChIKey: PJOGIXPQIREQTD-SAPNQHFASA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[(2E)-3-phenyl-2-(phenylformamido)prop-2-enamido]butanoic acid
• IUPAC Traditional name: 4-[(2E)-3-phenyl-2-(phenylformamido)prop-2-enamido]butanoic acid

Database IDs

• PubChem SID: 164238386
• PubChem CID: 5918923

CALCULATED PROPERTIES

• Acid pKa: 3.9525156
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 0.51820916
• LogD (pH = 7.4): -1.1121924
• Log P: 2.0736594
• Molar Refractivity: 99.057 cm^3
• Polarizability: 37.20189 Å^3
• Polar Surface Area: 95.5 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds