3-[(4-acetyl-2-nitrophenyl)amino]propanoic acid

• ChemBase ID: 59057
• Molecular Formular: C11H12N2O5
• Molecular Mass: 252.22338
• Monoisotopic Mass: 252.07462149
• SMILES: [N+](=O)(c1cc(C(=O)C)ccc1NCCC(=O)O)[O-]
• Canonical SMILES: OC(=O)CCNc1ccc(cc1[N+](=O)[O-])C(=O)C
• InChI: InChI=1S/C11H12N2O5/c1-7(14)8-2-3-9(10(6-8)13(17)18)12-5-4-11(15)16/h2-3,6,12H,4-5H2,1H3,(H,15,16)
• InChIKey: FONZPRUZDXLJFF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[(4-acetyl-2-nitrophenyl)amino]propanoic acid
• IUPAC Traditional name: 3-[(4-acetyl-2-nitrophenyl)amino]propanoic acid
• Synonyms: N-(4-Acetyl-2-nitrophenyl)-beta-alanine

Database IDs

• MDL Number: MFCD17267863
• PubChem SID: 162063820
• PubChem CID: 51342133

CALCULATED PROPERTIES

• Acid pKa: 3.1440086
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -1.0210562
• LogD (pH = 7.4): -2.1461313
• Log P: 1.3086517
• Molar Refractivity: 64.7633 cm^3
• Polarizability: 23.253033 Å^3
• Polar Surface Area: 112.22 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false