3-acetamido-3-(4-nitrophenyl)propanoic acid

• ChemBase ID: 76658
• Molecular Formular: C11H12N2O5
• Molecular Mass: 252.22338
• Monoisotopic Mass: 252.07462149
• SMILES: N(C(=O)C)C(c1ccc(cc1)[N+](=O)[O-])CC(=O)O
• Canonical SMILES: OC(=O)CC(c1ccc(cc1)[N+](=O)[O-])NC(=O)C
• InChI: InChI=1S/C11H12N2O5/c1-7(14)12-10(6-11(15)16)8-2-4-9(5-3-8)13(17)18/h2-5,10H,6H2,1H3,(H,12,14)(H,15,16)
• InChIKey: IGXJPNSMMOYCOC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-acetamido-3-(4-nitrophenyl)propanoic acid
• IUPAC Traditional name: 3-acetamido-3-(4-nitrophenyl)propanoic acid
• Synonyms: 3-(Acetylamino)-3-(4-nitrophenyl)propionic acid; 3-Acetamido-3-(4-nitrophenyl)propanoic acid

Database IDs

• MDL Number: MFCD00508188
• PubChem SID: 162041562
• PubChem CID: 2856612

CALCULATED PROPERTIES

• Acid pKa: 3.4201555
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -1.4356922
• LogD (pH = 7.4): -2.7651274
• Log P: 0.6326082
• Molar Refractivity: 61.7541 cm^3
• Polarizability: 23.263128 Å^3
• Polar Surface Area: 112.22 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant