3-methyl-2-(phenylformamido)but-2-enoic acid

• ChemBase ID: 119229
• Molecular Formular: C12H13NO3
• Molecular Mass: 219.23652
• Monoisotopic Mass: 219.08954328
• SMILES: C(=C(C)C)(NC(=O)c1ccccc1)C(=O)O
• Canonical SMILES: CC(=C(C(=O)O)NC(=O)c1ccccc1)C
• InChI: InChI=1S/C12H13NO3/c1-8(2)10(12(15)16)13-11(14)9-6-4-3-5-7-9/h3-7H,1-2H3,(H,13,14)(H,15,16)
• InChIKey: JOPORVSSFJWMSB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-methyl-2-(phenylformamido)but-2-enoic acid
• IUPAC Traditional name: 3-methyl-2-(phenylformamido)but-2-enoic acid
• Synonyms: 2-benzamido-3-methylbut-2-enoic acid

Database IDs

• PubChem SID: 162107429
• PubChem CID: 55843

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.19882846
• LogD (pH = 7.4): -1.4618517
• Log P: 1.680126
• Molar Refractivity: 60.9861 cm^3
• Polarizability: 22.652206 Å^3
• Polar Surface Area: 66.4 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true
• Acid pKa: 4.029378