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

• ChemBase ID: 102541
• Molecular Formular: C12H15N3O6
• Molecular Mass: 297.264
• Monoisotopic Mass: 297.09608522
• SMILES: CCC(C)[C@H](Nc1ccc(cc1[N+](=O)[O-])[N+](=O)[O-])C(=O)O
• Canonical SMILES: CCC([C@@H](C(=O)O)Nc1ccc(cc1[N+](=O)[O-])[N+](=O)[O-])C
• InChI: InChI=1S/C12H15N3O6/c1-3-7(2)11(12(16)17)13-9-5-4-8(14(18)19)6-10(9)15(20)21/h4-7,11,13H,3H2,1-2H3,(H,16,17)/t7?,11-/m0/s1
• InChIKey: PCZSORDQCDENOD-QRIDDKLISA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-2-[(2,4-dinitrophenyl)amino]-3-methylpentanoic acid
• IUPAC Traditional name: (2S)-2-[(2,4-dinitrophenyl)amino]-3-methylpentanoic acid
• Synonyms: N-(2,4-Dinitrophenyl)-L-isoleucine; DNP-L-ISOLEUCINE

Database IDs

• CAS Number: 1655-56-7
• EC Number: 216-744-6
• PubChem SID: 162091225
• PubChem CID: 96813

CALCULATED PROPERTIES

• Acid pKa: 2.8450036
• H Acceptors: 7
• H Donor: 2
• LogD (pH = 5.5): 0.7532744
• LogD (pH = 7.4): -0.13560355
• Log P: 3.3548038
• Molar Refractivity: 75.0763 cm^3
• Polarizability: 26.972792 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 - 02102079

Crystalline