2-[3-methyl-2-(phenylformamido)but-2-enamido]-3-phenylpropanoic acid

• ChemBase ID: 181316
• Molecular Formular: C21H22N2O4
• Molecular Mass: 366.41038
• Monoisotopic Mass: 366.15795719
• SMILES: C(=C(C)C)(C(=O)NC(C(=O)O)Cc1ccccc1)NC(=O)c1ccccc1
• Canonical SMILES: CC(=C(C(=O)NC(C(=O)O)Cc1ccccc1)NC(=O)c1ccccc1)C
• InChI: InChI=1S/C21H22N2O4/c1-14(2)18(23-19(24)16-11-7-4-8-12-16)20(25)22-17(21(26)27)13-15-9-5-3-6-10-15/h3-12,17H,13H2,1-2H3,(H,22,25)(H,23,24)(H,26,27)
• InChIKey: OCLPLEFZHZVIIQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[3-methyl-2-(phenylformamido)but-2-enamido]-3-phenylpropanoic acid
• IUPAC Traditional name: 2-[3-methyl-2-(phenylformamido)but-2-enamido]-3-phenylpropanoic acid

Database IDs

• PubChem SID: 164237226
• PubChem CID: 3470244

CALCULATED PROPERTIES

• Acid pKa: 3.781575
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 1.0796965
• LogD (pH = 7.4): -0.47092524
• Log P: 2.7999334
• Molar Refractivity: 102.9025 cm^3
• Polarizability: 38.970036 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