(2R)-2-amino-5-oxohexanoic acid

• ChemBase ID: 3904
• Molecular Formular: C6H11NO3
• Molecular Mass: 145.15644
• Monoisotopic Mass: 145.07389322
• SMILES: CC(=O)CC[C@@H](N)C(=O)O
• Canonical SMILES: CC(=O)CC[C@H](C(=O)O)N
• InChI: InChI=1S/C6H11NO3/c1-4(8)2-3-5(7)6(9)10/h5H,2-3,7H2,1H3,(H,9,10)/t5-/m1/s1
• InChIKey: KSIJECNNZVKMJG-RXMQYKEDSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2R)-2-amino-5-oxohexanoic acid
• IUPAC Traditional name: @5-oxo-L-norleucine
• Synonyms: 5-Oxo-L-Norleucine

Database IDs

• PubChem SID: 160967339; 46509131
• PubChem CID: 28125466

CALCULATED PROPERTIES

JChem

• 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

ALOGPS 2.1

• Log P: -2.55
• LOG S: -0.2
• Solubility (Water): 9.16e+01 g/l

DETAILS

DrugBank - DB04296

Drug information: experimental