(2S)-2-amino-6-oxohexanoic acid

• ChemBase ID: 2300
• Molecular Formular: C6H11NO3
• Molecular Mass: 145.15644
• Monoisotopic Mass: 145.07389322
• SMILES: N[C@@H](CCCC=O)C(=O)O
• Canonical SMILES: O=CCCC[C@@H](C(=O)O)N
• InChI: InChI=1S/C6H11NO3/c7-5(6(9)10)3-1-2-4-8/h4-5H,1-3,7H2,(H,9,10)/t5-/m0/s1
• InChIKey: GFXYTQPNNXGICT-YFKPBYRVSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-2-amino-6-oxohexanoic acid
• IUPAC Traditional name: 2-amino-6-oxo-hexanoic acid; α-aminoadipic semialdehyde
• Synonyms: 2-aminoadipate semialdehyde; 2-amino-5-formylvaleric acie; norvaline; 6-oxo-DL-norleucine; Allysine; 2-Amino-6-Oxo-Hexanoic Acid

Database IDs

• CAS Number: 1962-83-0
• PubChem SID: 160965752; 46505195
• PubChem CID: 160603; 207
• CHEBI ID: 57988
• Chemspider ID: 202
• KEGG ID: C04076
• MeSH Name: allysine
• Unique Ingredient Identifier: 425I4Y24YZ
• Wikipedia Title: Allysine

CALCULATED PROPERTIES

ALOGPS 2.1

• Log P: -2.2
• LOG S: -0.47
• Solubility (Water): 4.94e+01 g/l

JChem

• Log P: -2.9081306
• Molar Refractivity: 34.9633 cm^3
• Polarizability: 13.966616 Å^3
• Polar Surface Area: 80.39 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true
• Acid pKa: 2.2499304
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -2.9081368
• LogD (pH = 7.4): -2.9127147

PROPERTIES

Physical Property

• Boiling Point: 295.2°C
• Flash Point: 132.3 °C
• Density: 1.74g/cm^3

DETAILS

DrugBank - DB02571

Drug information: experimental