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

• ChemBase ID: 131980
• Molecular Formular: C15H13N3O6
• Molecular Mass: 331.28022
• Monoisotopic Mass: 331.08043515
• SMILES: c1ccc(cc1)CC(C(=O)O)Nc1ccc(cc1[N+](=O)[O-])[N+](=O)[O-]
• Canonical SMILES: OC(=O)C(Nc1ccc(cc1[N+](=O)[O-])[N+](=O)[O-])Cc1ccccc1
• InChI: InChI=1S/C15H13N3O6/c19-15(20)13(8-10-4-2-1-3-5-10)16-12-7-6-11(17(21)22)9-14(12)18(23)24/h1-7,9,13,16H,8H2,(H,19,20)
• InChIKey: HJQHTLAEPSKXQJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 1655-54-5
• EC Number: 216-742-5
• MDL Number: MFCD00038099
• PubChem SID: 162226257
• PubChem CID: 98119

CALCULATED PROPERTIES

• Acid pKa: 2.9190798
• H Acceptors: 7
• H Donor: 2
• LogD (pH = 5.5): 1.1433378
• LogD (pH = 7.4): 0.19555423
• Log P: 3.6790662
• Molar Refractivity: 86.0987 cm^3
• Polarizability: 30.96547 Å^3
• Polar Surface Area: 140.97 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• German water hazard class: 3