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

• ChemBase ID: 102999
• Molecular Formular: C8H16N2O3
• Molecular Mass: 188.22424
• Monoisotopic Mass: 188.11609238
• SMILES: CC(=O)NCCCC[C@H](N)C(=O)O
• Canonical SMILES: CC(=O)NCCCC[C@@H](C(=O)O)N
• InChI: InChI=1S/C8H16N2O3/c1-6(11)10-5-3-2-4-7(9)8(12)13/h7H,2-5,9H2,1H3,(H,10,11)(H,12,13)/t7-/m0/s1
• InChIKey: DTERQYGMUDWYAZ-ZETCQYMHSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-2-amino-6-acetamidohexanoic acid
• IUPAC Traditional name: N-epsilon-acetyllysine; N6-acetyllysine
• Synonyms: Nε-Acetyl-L-lysine; N-ε-ACETYL-L-LYSINE; 6-Acetamido-2-aminohexanoic acid; 2-Azaniumyl-6-acetamidohexanoate; Acetyllysine

Database IDs

• CAS Number: 692-04-6
• EC Number: 211-725-9
• MDL Number: MFCD00002639
• Beilstein Number: 1725438 S
• PubChem SID: 162089611; 24890737
• PubChem CID: 92832; 265949
• CHEBI ID: 17752
• CHEMBL: 1230958
• Chemspider ID: 233732
• Gmelin ID: 747339 S
• KEGG ID: C02727
• MeSH Name: N-epsilon-acetyllysine
• Wikipedia Title: Acetyllysine

CALCULATED PROPERTIES

• Acid pKa: 2.4313605
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): -3.1541018
• LogD (pH = 7.4): -3.1568172
• Log P: -3.153975
• Molar Refractivity: 47.2533 cm^3
• Polarizability: 18.775614 Å^3
• Polar Surface Area: 92.42 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Apperance: White crystals
• Melting Point: 250 °C (dec.)(lit.); 250°C
• Boiling Point: 442°C
• Density: 1.139 g/mL
• Partition Coefficient: -0.961
• pKa: 2.529
• pKb: 11.468
• Odor: Odourless

Safety Information

• Storage Condition: 0°C
• German water hazard class: 3
• Storage Temperature: -20°C

Product Information

• Purity: 99%

DETAILS

MP Biomedicals - 02150235

Crystalline
Purity: 99%

Sigma Aldrich - A4021

Other Notes
Tandem Mass Spectrometry data independently generated by Scripps Center for Metabolomics is available to view or download in PDF. A4021.pdf Tested metabolites are featured on Scripps Center for Metabolomics METLIN Metabolite Database. To learn more, visit sigma.com/metlin.