methyl (2S)-2,6-diaminohexanoate

• ChemBase ID: 172343
• Molecular Formular: C7H16N2O2
• Molecular Mass: 160.21414
• Monoisotopic Mass: 160.12117776
• SMILES: NCCCC[C@H](N)C(=O)OC
• Canonical SMILES: COC(=O)[C@H](CCCCN)N
• InChI: InChI=1S/C7H16N2O2/c1-11-7(10)6(9)4-2-3-5-8/h6H,2-5,8-9H2,1H3/t6-/m0/s1
• InChIKey: KPNBUPJZFJCCIQ-LURJTMIESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl (2S)-2,6-diaminohexanoate
• IUPAC Traditional name: L-lysine methyl ester
• Synonyms: L-Lysine Methyl Ester DiHydrochloride; Methyl L-Lysinate Hydrochloride; NSC 83256; L-Lysine Methyl Ester Dihydrochloride

Database IDs

• CAS Number: 26348-70-9
• PubChem SID: 164228253
• PubChem CID: 117779

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -5.4617057
• LogD (pH = 7.4): -3.468673
• Log P: -0.56471795
• Molar Refractivity: 42.5786 cm^3
• Polarizability: 17.447567 Å^3
• Polar Surface Area: 78.34 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Methanol; Water
• Apperance: Light Yellow Solid
• Melting Point: 185-188°C

Safety Information

• Storage Condition: Refrigerator

DETAILS

Toronto Research Chemicals - L468900

Used in the synthesis of peptides containing histidine and lysine.

REFERENCES

• Bizzozero, S., et al.: Eur. J. Biochem., 122, 251 (1982)
• Schellenberger, V., et al.: Biochim. Biophys Acta., 869, 54 (1982)
• Jakubke, H., et al.: Biol. Chem., 377, 455 (1982)