(2E)-3-(2-phenylacetamido)but-2-enamide

• ChemBase ID: 176507
• Molecular Formular: C12H14N2O2
• Molecular Mass: 218.25176
• Monoisotopic Mass: 218.1055277
• SMILES: N(/C(=C/C(=O)N)/C)C(=O)Cc1ccccc1
• Canonical SMILES: O=C(Cc1ccccc1)N/C(=C/C(=O)N)/C
• InChI: InChI=1S/C12H14N2O2/c1-9(7-11(13)15)14-12(16)8-10-5-3-2-4-6-10/h2-7H,8H2,1H3,(H2,13,15)(H,14,16)/b9-7+
• InChIKey: PXFLNHFUTIVCHQ-VQHVLOKHSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2E)-3-(2-phenylacetamido)but-2-enamide
• IUPAC Traditional name: (2E)-3-(2-phenylacetamido)but-2-enamide
• Synonyms: 3-Phenylacetylamino-but-2-enoic Acid Amide; Phenylacetyl β-Aminocrotonamide

Database IDs

• CAS Number: 1246833-19-1
• PubChem SID: 164232417
• PubChem CID: 71751593

CALCULATED PROPERTIES

• Acid pKa: 13.748052
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 0.22393054
• LogD (pH = 7.4): 0.22393684
• Log P: 0.2239371
• Molar Refractivity: 62.7336 cm^3
• Polarizability: 23.550856 Å^3
• Polar Surface Area: 72.19 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

DETAILS

Toronto Research Chemicals - P319300

Cephalexin impurity.