(2S)-2-amino-5-oxohexanoic acid hydrobromide

• ChemBase ID: 160360
• Molecular Formular: C6H12BrNO3
• Molecular Mass: 226.06838
• Monoisotopic Mass: 225.00005525
• SMILES: [C@@H](CCC(=O)C)(N)C(=O)O.Br
• Canonical SMILES: CC(=O)CC[C@@H](C(=O)O)N.Br
• InChI: InChI=1S/C6H11NO3.BrH/c1-4(8)2-3-5(7)6(9)10;/h5H,2-3,7H2,1H3,(H,9,10);1H/t5-;/m0./s1
• InChIKey: MZQKNRUNFROUCX-JEDNCBNOSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-2-amino-5-oxohexanoic acid hydrobromide
• IUPAC Traditional name: 5-oxo-L-norleucine hydrobromide
• Synonyms: 5-Oxo-L-norleucine; (S)-2-Amino-5-oxo-hexanoic Acid Hydrobromide

Database IDs

• CAS Number: 1217856-43-3
• PubChem SID: 162254495
• PubChem CID: 46780318

CALCULATED PROPERTIES

• Acid pKa: 2.2497318
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -2.8641107
• LogD (pH = 7.4): -2.8716745
• Log P: -2.8641884
• Molar Refractivity: 34.8388 cm^3
• Polarizability: 13.966616 Å^3
• Polar Surface Area: 80.39 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Water
• Apperance: Light Yellow Solid
• Melting Point: 197-199°C

Safety Information

• Storage Condition: -20°C Freezer, Under Inert Atmosphere

DETAILS

Toronto Research Chemicals - A618585

A potential inhibitor of Escherichia coli carbamyl phosphate synthetase (CPS).

REFERENCES

• Scholtz, J.M. and Partlett, P.A.: Bioorganic chemistry, 17, 422 (1989)