3,6-diaminohexanoic acid

• ChemBase ID: 126127
• Molecular Formular: C6H14N2O2
• Molecular Mass: 146.18756
• Monoisotopic Mass: 146.1055277
• SMILES: C(CC(CC(=O)O)N)CN
• Canonical SMILES: NCCCC(CC(=O)O)N
• InChI: InChI=1S/C6H14N2O2/c7-3-1-2-5(8)4-6(9)10/h5H,1-4,7-8H2,(H,9,10)
• InChIKey: QKEWQOJCHPFEAF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3,6-diaminohexanoic acid
• IUPAC Traditional name: β-lysine
• Synonyms: Beta-Lysine

Database IDs

• CAS Number: 4299-56-3
• PubChem SID: 162220468
• PubChem CID: 392
• Chemspider ID: 383
• Wikipedia Title: Beta-Lysine

CALCULATED PROPERTIES

• Acid pKa: 4.2498574
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): -6.372197
• LogD (pH = 7.4): -5.823073
• Log P: -3.6856499
• Molar Refractivity: 37.8328 cm^3
• Polarizability: 15.365045 Å^3
• Polar Surface Area: 89.34 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true