(2S)-2-[(3,5-dinitrophenyl)formamido]-4-methylpentanoic acid

• ChemBase ID: 150919
• Molecular Formular: C13H15N3O7
• Molecular Mass: 325.2741
• Monoisotopic Mass: 325.09099984
• SMILES: CC(C)C[C@@H](C(=O)O)NC(=O)c1cc(cc(c1)[N+](=O)[O-])[N+](=O)[O-]
• Canonical SMILES: CC(C[C@@H](C(=O)O)NC(=O)c1cc(cc(c1)[N+](=O)[O-])[N+](=O)[O-])C
• InChI: InChI=1S/C13H15N3O7/c1-7(2)3-11(13(18)19)14-12(17)8-4-9(15(20)21)6-10(5-8)16(22)23/h4-7,11H,3H2,1-2H3,(H,14,17)(H,18,19)/t11-/m0/s1
• InChIKey: DIOBIOPCRMWGAT-NSHDSACASA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-2-[(3,5-dinitrophenyl)formamido]-4-methylpentanoic acid
• IUPAC Traditional name: (2S)-2-[(3,5-dinitrophenyl)formamido]-4-methylpentanoic acid
• Synonyms: N-(3,5-Dinitrobenzoyl)-L-leucine; N-(3,5-二硝基苯甲酰)-L-亮氨酸

Database IDs

• CAS Number: 7495-01-4
• MDL Number: MFCD00064471
• PubChem SID: 162245079
• PubChem CID: 101111

CALCULATED PROPERTIES

• Acid pKa: 2.4451199
• H Acceptors: 7
• H Donor: 2
• LogD (pH = 5.5): -0.70138234
• LogD (pH = 7.4): -1.2850808
• Log P: 2.2283883
• Molar Refractivity: 78.9346 cm^3
• Polarizability: 28.748522 Å^3
• Polar Surface Area: 158.04 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 186-188 °C(lit.)
• Optical Rotation: [α]20/D -14.3°, c = 3 in ethanol

Safety Information

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

Product Information

• Purity: 98%
• Linear Formula: (O2N)2C6H3CONHCH[CH2CH(CH3)2]CO2H

DETAILS

Sigma Aldrich - 251534

Packaging
5 g in glass bottle