(2S)-2,6-diaminohexanoic acid; (2S)-2-hydroxybutanedioic acid

• ChemBase ID: 172344
• Molecular Formular: C10H20N2O7
• Molecular Mass: 280.275
• Monoisotopic Mass: 280.12705099
• SMILES: [C@@H](CCCCN)(N)C(=O)O.C([C@H](O)C(=O)O)C(=O)O
• Canonical SMILES: OC(=O)C[C@@H](C(=O)O)O.NCCCC[C@@H](C(=O)O)N
• InChI: InChI=1S/C6H14N2O2.C4H6O5/c7-4-2-1-3-5(8)6(9)10;5-2(4(8)9)1-3(6)7/h5H,1-4,7-8H2,(H,9,10);2,5H,1H2,(H,6,7)(H,8,9)/t5-;2-/m00/s1
• InChIKey: NWZSZGALRFJKBT-KNIFDHDWSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-2,6-diaminohexanoic acid; (2S)-2-hydroxybutanedioic acid
• IUPAC Traditional name: (-)-malic acid; L-lysine
• Synonyms: L-Lysine (2S)-2-Hydroxybutanedioate; (S)-Hydroxybutanedioic Acid compd. with L-Lysine; L-Lysine L-Malate

Database IDs

• CAS Number: 71555-10-7
• PubChem SID: 164228254
• PubChem CID: 71749819

CALCULATED PROPERTIES

• Acid pKa: 2.7382863
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): -5.9555907
• LogD (pH = 7.4): -4.978252
• Log P: -3.2145348
• Molar Refractivity: 37.8095 cm^3
• Polarizability: 15.365045 Å^3
• Polar Surface Area: 89.34 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

DETAILS

Toronto Research Chemicals - L468910

L-Lysine L-Malate is used in the preparation of amino acid ionic liquids for use in food and medical field.