2-acetamido-N-(4-nitrophenyl)-3-phenylpropanamide

• ChemBase ID: 131680
• Molecular Formular: C17H17N3O4
• Molecular Mass: 327.33458
• Monoisotopic Mass: 327.12190604
• SMILES: CC(=O)NC(Cc1ccccc1)C(=O)Nc1ccc(cc1)[N+](=O)[O-]
• Canonical SMILES: O=C(C(Cc1ccccc1)NC(=O)C)Nc1ccc(cc1)[N+](=O)[O-]
• InChI: InChI=1S/C17H17N3O4/c1-12(21)18-16(11-13-5-3-2-4-6-13)17(22)19-14-7-9-15(10-8-14)20(23)24/h2-10,16H,11H2,1H3,(H,18,21)(H,19,22)
• InChIKey: TZLBBSYDVWOTKB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-acetamido-N-(4-nitrophenyl)-3-phenylpropanamide
• IUPAC Traditional name: 2-acetamido-N-(4-nitrophenyl)-3-phenylpropanamide
• Synonyms: N-Acetyl-DL-phenylalanine p-nitroanilide

Database IDs

• CAS Number: 19746-42-0
• MDL Number: MFCD00024622
• PubChem SID: 162225957
• PubChem CID: 3352403

CALCULATED PROPERTIES

• Acid pKa: 11.92145
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 2.2707477
• LogD (pH = 7.4): 2.270736
• Log P: 2.2707477
• Molar Refractivity: 90.1621 cm^3
• Polarizability: 33.4208 Å^3
• Polar Surface Area: 104.02 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• German water hazard class: 3