(2S)-2-amino-3-methyl-N-[(1S)-1-[(4-nitrophenyl)carbamoyl]ethyl]butanamide; acetic acid

• ChemBase ID: 134248
• Molecular Formular: C16H24N4O6
• Molecular Mass: 368.38496
• Monoisotopic Mass: 368.16958451
• SMILES: C[C@@H](C(=O)Nc1ccc(cc1)[N+](=O)[O-])NC(=O)[C@H](C(C)C)N.CC(=O)O
• Canonical SMILES: C[C@@H](C(=O)Nc1ccc(cc1)[N+](=O)[O-])NC(=O)[C@H](C(C)C)N.CC(=O)O
• InChI: InChI=1S/C14H20N4O4.C2H4O2/c1-8(2)12(15)14(20)16-9(3)13(19)17-10-4-6-11(7-5-10)18(21)22;1-2(3)4/h4-9,12H,15H2,1-3H3,(H,16,20)(H,17,19);1H3,(H,3,4)/t9-,12-;/m0./s1
• InChIKey: FKCPQOSQHMADPR-CSDGMEMJSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-2-amino-3-methyl-N-[(1S)-1-[(4-nitrophenyl)carbamoyl]ethyl]butanamide; acetic acid
• IUPAC Traditional name: (2S)-2-amino-3-methyl-N-[(1S)-1-[(4-nitrophenyl)carbamoyl]ethyl]butanamide; acetic acid
• Synonyms: Val-Ala p-Nitroanilide acetate salt

Database IDs

• CAS Number: 108321-94-4
• MDL Number: MFCD00058370
• PubChem SID: 162228525
• PubChem CID: 71308779

CALCULATED PROPERTIES

• Acid pKa: 11.8128
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): -1.3978355
• LogD (pH = 7.4): 0.27350092
• Log P: 1.146551
• Molar Refractivity: 82.3923 cm^3
• Polarizability: 30.914173 Å^3
• Polar Surface Area: 130.04 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-36
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves
• Storage Temperature: 2-8°C