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

• ChemBase ID: 119239
• Molecular Formular: C14H16N2O4
• Molecular Mass: 276.28784
• Monoisotopic Mass: 276.111007
• SMILES: C(=C(C)C)(NC(=O)c1ccccc1)C(=O)NCC(=O)O
• Canonical SMILES: OC(=O)CNC(=O)C(=C(C)C)NC(=O)c1ccccc1
• InChI: InChI=1S/C14H16N2O4/c1-9(2)12(14(20)15-8-11(17)18)16-13(19)10-6-4-3-5-7-10/h3-7H,8H2,1-2H3,(H,15,20)(H,16,19)(H,17,18)
• InChIKey: UWAPKEAXRYEUOV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[3-methyl-2-(phenylformamido)but-2-enamido]acetic acid
• IUPAC Traditional name: [3-methyl-2-(phenylformamido)but-2-enamido]acetic acid
• Synonyms: 2-(2-benzamido-3-methylbut-2-enamido)acetic acid

Database IDs

• PubChem SID: 162107451
• PubChem CID: 1742152

CALCULATED PROPERTIES

• Acid pKa: 3.6227129
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): -1.2988242
• LogD (pH = 7.4): -2.7602186
• Log P: 0.57484275
• Molar Refractivity: 73.7896 cm^3
• Polarizability: 27.583961 Å^3
• Polar Surface Area: 95.5 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds