2,6-diaminohexanoic acid; 2-aminopentanedioic acid

• ChemBase ID: 288885
• Molecular Formular: C11H23N3O6
• Molecular Mass: 293.31682
• Monoisotopic Mass: 293.15868547
• SMILES: C(C(C(=O)O)N)CC(=O)O.C(C(C(=O)O)N)CCCN
• Canonical SMILES: OC(=O)CCC(C(=O)O)N.NCCCCC(C(=O)O)N
• InChI: InChI=1S/C6H14N2O2.C5H9NO4/c7-4-2-1-3-5(8)6(9)10;6-3(5(9)10)1-2-4(7)8/h5H,1-4,7-8H2,(H,9,10);3H,1-2,6H2,(H,7,8)(H,9,10)
• InChIKey: HOMROMWVNDUGRI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,6-diaminohexanoic acid; 2-aminopentanedioic acid
• IUPAC Traditional name: glutaminsaeure; lysine
• Synonyms: L-Lysine L-Glutamate

Database IDs

• CAS Number: 5408-52-6
• MDL Number: MFCD00038974
• PubChem SID: 180674416
• PubChem CID: 223324

CALCULATED PROPERTIES

• Acid pKa: 1.8777773
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): -4.4458017
• LogD (pH = 7.4): -6.180975
• Log P: -3.241447
• Molar Refractivity: 31.2877 cm^3
• Polarizability: 12.69048 Å^3
• Polar Surface Area: 100.62 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%