3-carbamoyl-2-[(2,4-dinitrophenyl)amino]propanoic acid

• ChemBase ID: 132567
• Molecular Formular: C10H10N4O7
• Molecular Mass: 298.209
• Monoisotopic Mass: 298.05494868
• SMILES: c1cc(c(cc1[N+](=O)[O-])[N+](=O)[O-])NC(CC(=O)N)C(=O)O
• Canonical SMILES: NC(=O)CC(C(=O)O)Nc1ccc(cc1[N+](=O)[O-])[N+](=O)[O-]
• InChI: InChI=1S/C10H10N4O7/c11-9(15)4-7(10(16)17)12-6-2-1-5(13(18)19)3-8(6)14(20)21/h1-3,7,12H,4H2,(H2,11,15)(H,16,17)
• InChIKey: NILMEQUBTVNETI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-carbamoyl-2-[(2,4-dinitrophenyl)amino]propanoic acid
• IUPAC Traditional name: 3-carbamoyl-2-[(2,4-dinitrophenyl)amino]propanoic acid
• Synonyms: N-2,4-DNP-L-asparagine

Database IDs

• CAS Number: 1602-40-0
• EC Number: 216-495-3
• MDL Number: MFCD00038150
• PubChem SID: 162226844
• PubChem CID: 259585

CALCULATED PROPERTIES

• Acid pKa: 2.5728724
• H Acceptors: 8
• H Donor: 3
• LogD (pH = 5.5): -2.256806
• LogD (pH = 7.4): -2.9342384
• Log P: 0.57398534
• Molar Refractivity: 69.3373 cm^3
• Polarizability: 24.71302 Å^3
• Polar Surface Area: 184.06 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• German water hazard class: 3