(2S)-2-amino-4-(methylsulfanyl)-N-(4-nitrophenyl)butanamide

• ChemBase ID: 104309
• Molecular Formular: C11H15N3O3S
• Molecular Mass: 269.3201
• Monoisotopic Mass: 269.08341236
• SMILES: CSCC[C@H](N)C(=O)Nc1ccc(cc1)[N+](=O)[O-]
• Canonical SMILES: CSCC[C@@H](C(=O)Nc1ccc(cc1)[N+](=O)[O-])N
• InChI: InChI=1S/C11H15N3O3S/c1-18-7-6-10(12)11(15)13-8-2-4-9(5-3-8)14(16)17/h2-5,10H,6-7,12H2,1H3,(H,13,15)/t10-/m0/s1
• InChIKey: PLBWRAWSHVJPTL-JTQLQIEISA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-2-amino-4-(methylsulfanyl)-N-(4-nitrophenyl)butanamide
• IUPAC Traditional name: (2S)-2-amino-4-(methylsulfanyl)-N-(4-nitrophenyl)butanamide
• Synonyms: L-Methionine p-nitroanilide; L-METHIONINE p-NITROANILIDE

Database IDs

• CAS Number: 6042-04-2
• MDL Number: MFCD00063424
• PubChem SID: 162091877; 24896851
• PubChem CID: 151396

CALCULATED PROPERTIES

• Acid pKa: 12.698904
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -1.1247325
• LogD (pH = 7.4): 0.53828406
• Log P: 1.4470031
• Molar Refractivity: 73.188 cm^3
• Polarizability: 27.212461 Å^3
• Polar Surface Area: 100.94 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• German water hazard class: 3
• Storage Temperature: -20°C

DETAILS

Sigma Aldrich - M3529

Biochem/physiol Actions
L-Methionine p-nitroanilide is a hMetAP2 substrate.