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

• ChemBase ID: 131498
• Molecular Formular: C11H12N4O7
• Molecular Mass: 312.23558
• Monoisotopic Mass: 312.07059874
• SMILES: c1cc(c(cc1[N+](=O)[O-])[N+](=O)[O-])NC(CCC(=O)N)C(=O)O
• Canonical SMILES: NC(=O)CCC(C(=O)O)Nc1ccc(cc1[N+](=O)[O-])[N+](=O)[O-]
• InChI: InChI=1S/C11H12N4O7/c12-10(16)4-3-8(11(17)18)13-7-2-1-6(14(19)20)5-9(7)15(21)22/h1-2,5,8,13H,3-4H2,(H2,12,16)(H,17,18)
• InChIKey: OLIFDVJRECUYJH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-carbamoyl-2-[(2,4-dinitrophenyl)amino]butanoic acid
• IUPAC Traditional name: 4-carbamoyl-2-[(2,4-dinitrophenyl)amino]butanoic acid
• Synonyms: N-(2,4-Dinitrophenyl)-L-glutamine; DNP-L-glutamine

Database IDs

• CAS Number: 1602-41-1
• EC Number: 216-496-9
• MDL Number: MFCD00038156
• PubChem SID: 24894287; 162225776
• PubChem CID: 259588

CALCULATED PROPERTIES

• Acid pKa: 2.6934814
• H Acceptors: 8
• H Donor: 3
• LogD (pH = 5.5): -1.869343
• LogD (pH = 7.4): -2.6389177
• Log P: 0.8626466
• Molar Refractivity: 74.0923 cm^3
• Polarizability: 26.511517 Å^3
• Polar Surface Area: 184.06 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• German water hazard class: 3
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter