methyl (2S)-2,6-diaminohexanoate dihydrochloride

• ChemBase ID: 119227
• Molecular Formular: C7H18Cl2N2O2
• Molecular Mass: 233.13602
• Monoisotopic Mass: 232.07453319
• SMILES: C(=O)([C@H](N)CCCCN)OC.Cl.Cl
• Canonical SMILES: NCCCC[C@H](C(=O)OC)N.Cl.Cl
• InChI: InChI=1S/C7H16N2O2.2ClH/c1-11-7(10)6(9)4-2-3-5-8;;/h6H,2-5,8-9H2,1H3;2*1H
• InChIKey: SXZCBVCQHOJXDR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl (2S)-2,6-diaminohexanoate dihydrochloride
• IUPAC Traditional name: L-lysine methyl ester dihydrochloride
• Synonyms: (S)-methyl 2,6-diaminohexanoate dihydrochloride

Database IDs

• PubChem SID: 162107427
• PubChem CID: 117778

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

Product Information

• Salt Data: 2 HCl