(2S)-2-acetamido-4-methyl-N-(4-nitrophenyl)pentanamide

• ChemBase ID: 134229
• Molecular Formular: C14H19N3O4
• Molecular Mass: 293.31836
• Monoisotopic Mass: 293.1375561
• SMILES: CC(C)C[C@@H](C(=O)Nc1ccc(cc1)[N+](=O)[O-])NC(=O)C
• Canonical SMILES: CC(C[C@@H](C(=O)Nc1ccc(cc1)[N+](=O)[O-])NC(=O)C)C
• InChI: InChI=1S/C14H19N3O4/c1-9(2)8-13(15-10(3)18)14(19)16-11-4-6-12(7-5-11)17(20)21/h4-7,9,13H,8H2,1-3H3,(H,15,18)(H,16,19)/t13-/m0/s1
• InChIKey: SLJKQHDBYBGOMH-ZDUSSCGKSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-2-acetamido-4-methyl-N-(4-nitrophenyl)pentanamide
• IUPAC Traditional name: (2S)-2-acetamido-4-methyl-N-(4-nitrophenyl)pentanamide
• Synonyms: N-Acetyl-L-leucine-p-nitroanilide

Database IDs

• CAS Number: 19746-40-8
• MDL Number: MFCD00057927
• PubChem SID: 162228506; 24890419
• PubChem CID: 7408180

CALCULATED PROPERTIES

• Acid pKa: 11.981727
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.8685313
• LogD (pH = 7.4): 1.8685213
• Log P: 1.8685316
• Molar Refractivity: 79.2167 cm^3
• Polarizability: 29.384752 Å^3
• Polar Surface Area: 104.02 Å^2
• Rotatable Bonds: 6
• 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
• Storage Temperature: -20°C