(2S)-2-[(2,4-dinitrophenyl)amino]-4-methylpentanoic acid

• ChemBase ID: 102559
• Molecular Formular: C12H15N3O6
• Molecular Mass: 297.264
• Monoisotopic Mass: 297.09608522
• SMILES: CC(C)C[C@H](Nc1c(cc(cc1)[N+](=O)[O-])[N+](=O)[O-])C(=O)O
• Canonical SMILES: CC(C[C@@H](C(=O)O)Nc1ccc(cc1[N+](=O)[O-])[N+](=O)[O-])C
• InChI: InChI=1S/C12H15N3O6/c1-7(2)5-10(12(16)17)13-9-4-3-8(14(18)19)6-11(9)15(20)21/h3-4,6-7,10,13H,5H2,1-2H3,(H,16,17)/t10-/m0/s1
• InChIKey: STMDPCBYJCIZOD-JTQLQIEISA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-2-[(2,4-dinitrophenyl)amino]-4-methylpentanoic acid
• IUPAC Traditional name: N-(2,4-dinitrophenyl)leucine
• Synonyms: DNP-L-LEUCINE

Database IDs

• CAS Number: 1655-57-8
• PubChem SID: 162089944
• PubChem CID: 15487857

CALCULATED PROPERTIES

• Acid pKa: 2.8487744
• H Acceptors: 7
• H Donor: 2
• LogD (pH = 5.5): 0.6786408
• LogD (pH = 7.4): -0.21321975
• Log P: 3.27685
• Molar Refractivity: 75.1533 cm^3
• Polarizability: 26.9728 Å^3
• Polar Surface Area: 140.97 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Condition: 0°C

DETAILS

MP Biomedicals - 02102155

Crystalline