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

• ChemBase ID: 105045
• Molecular Formular: C16H24N4O6
• Molecular Mass: 368.38496
• Monoisotopic Mass: 368.16958451
• SMILES: CC(C)C(N)C(=O)NC(C)C(=O)Nc1ccc(cc1)[N+](=O)[O-].CC(=O)O
• Canonical SMILES: CC(C(=O)Nc1ccc(cc1)[N+](=O)[O-])NC(=O)C(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)
• InChIKey: FKCPQOSQHMADPR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-amino-3-methyl-N-{1-[(4-nitrophenyl)carbamoyl]ethyl}butanamide; acetic acid
• IUPAC Traditional name: 2-amino-3-methyl-N-{1-[(4-nitrophenyl)carbamoyl]ethyl}butanamide; acetic acid
• Synonyms: VAL-ALA p-NITROANILIDE ACETATE SALT

Database IDs

• CAS Number: 108321-94-4
• PubChem SID: 162092247
• PubChem CID: 44134993

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

Physical Property

• Melting Point: 65-67°C

Safety Information

• Storage Condition: 2-8°C

DETAILS

MP Biomedicals - 02158261

Acetate Salt