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

• ChemBase ID: 106623
• Molecular Formular: C11H15N3O3
• Molecular Mass: 237.2551
• Monoisotopic Mass: 237.11134136
• SMILES: CC(C)[C@H](N)C(=O)Nc1ccc(cc1)[N+](=O)[O-]
• Canonical SMILES: N[C@H](C(=O)Nc1ccc(cc1)[N+](=O)[O-])C(C)C
• InChI: InChI=1S/C11H15N3O3/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)/t10-/m0/s1
• InChIKey: IFIZCLBWDPSXDM-JTQLQIEISA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-2-amino-3-methyl-N-(4-nitrophenyl)butanamide
• IUPAC Traditional name: (2S)-2-amino-3-methyl-N-(4-nitrophenyl)butanamide
• Synonyms: L-Val-PNA; L-V-PNA; L-Val-paranitroanilide

Database IDs

• PubChem SID: 162105554
• PubChem CID: 7408190

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