(2S)-2-amino-3-methyl-N-(4-nitrophenyl)butanamide hydrochloride

• ChemBase ID: 132231
• Molecular Formular: C11H16ClN3O3
• Molecular Mass: 273.71604
• Monoisotopic Mass: 273.08801907
• SMILES: CC(C)[C@@H](C(=O)Nc1ccc(cc1)[N+](=O)[O-])N.Cl
• Canonical SMILES: N[C@H](C(=O)Nc1ccc(cc1)[N+](=O)[O-])C(C)C.Cl
• InChI: InChI=1S/C11H15N3O3.ClH/c1-7(2)10(12)11(15)13-8-3-5-9(6-4-8)14(16)17;/h3-7,10H,12H2,1-2H3,(H,13,15);1H/t10-;/m0./s1
• InChIKey: BGTMFJBVZIWWCC-PPHPATTJSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-2-amino-3-methyl-N-(4-nitrophenyl)butanamide hydrochloride
• IUPAC Traditional name: (2S)-2-amino-3-methyl-N-(4-nitrophenyl)butanamide hydrochloride
• Synonyms: L-Valine p-nitroanilide hydrochloride

Database IDs

• CAS Number: 77835-49-5
• MDL Number: MFCD00058470
• PubChem SID: 162226508; 24900759
• PubChem CID: 16220096

CALCULATED PROPERTIES

• Acid pKa: 12.690786
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.9504956
• LogD (pH = 7.4): 0.6874442
• Log P: 1.68307
• Molar Refractivity: 65.0949 cm^3
• Polarizability: 24.147299 Å^3
• Polar Surface Area: 100.94 Å^2
• Rotatable Bonds: 4
• 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