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

• ChemBase ID: 132597
• Molecular Formular: C11H13N3O6
• Molecular Mass: 283.23742
• Monoisotopic Mass: 283.08043515
• SMILES: CC(C)C(C(=O)O)Nc1ccc(cc1[N+](=O)[O-])[N+](=O)[O-]
• Canonical SMILES: CC(C(C(=O)O)Nc1ccc(cc1[N+](=O)[O-])[N+](=O)[O-])C
• InChI: InChI=1S/C11H13N3O6/c1-6(2)10(11(15)16)12-8-4-3-7(13(17)18)5-9(8)14(19)20/h3-6,10,12H,1-2H3,(H,15,16)
• InChIKey: AYLCDVYHZOZQKM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(2,4-dinitrophenyl)amino]-3-methylbutanoic acid
• IUPAC Traditional name: N-(2,4-dinitrophenyl)valine
• Synonyms: N-(2,4-Dinitrophenyl)-L-valine; DNP-L-valine

Database IDs

• CAS Number: 1694-97-9
• EC Number: 216-909-2
• MDL Number: MFCD00038096
• PubChem SID: 24893679; 162226874
• PubChem CID: 259589

CALCULATED PROPERTIES

• Acid pKa: 2.7314987
• H Acceptors: 7
• H Donor: 2
• LogD (pH = 5.5): 0.21043813
• LogD (pH = 7.4): -0.58886266
• Log P: 2.9102352
• Molar Refractivity: 70.4753 cm^3
• Polarizability: 25.161032 Å^3
• Polar Surface Area: 140.97 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• German water hazard class: 3
• Storage Temperature: -20°C