(2R)-2-amino-6-(trimethylazaniumyl)hexanoate

• ChemBase ID: 3607
• Molecular Formular: C9H20N2O2
• Molecular Mass: 188.2673
• Monoisotopic Mass: 188.15247789
• SMILES: C[N+](C)(C)CCCC[C@@H](N)C(=O)[O-]
• Canonical SMILES: [O-]C(=O)[C@@H](CCCC[N+](C)(C)C)N
• InChI: InChI=1S/C9H20N2O2/c1-11(2,3)7-5-4-6-8(10)9(12)13/h8H,4-7,10H2,1-3H3/t8-/m1/s1
• InChIKey: MXNRLFUSFKVQSK-MRVPVSSYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2R)-2-amino-6-(trimethylazaniumyl)hexanoate
• IUPAC Traditional name: (2R)-2-amino-6-(trimethylaminio)hexanoate
• Synonyms: N-Trimethyllysine

Database IDs

• PubChem SID: 160967045; 46505213
• PubChem CID: 115146; 115147

CALCULATED PROPERTIES

JChem

• Acid pKa: 2.4075584
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -6.277725
• LogD (pH = 7.4): -5.365631
• Log P: -6.198755
• Molar Refractivity: 74.6295 cm^3
• Polarizability: 20.703323 Å^3
• Polar Surface Area: 66.15 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

ALOGPS 2.1

• Log P: -3.0
• LOG S: -2.98
• Solubility (Water): 2.33e-01 g/l

DETAILS

DrugBank - DB03977

Drug information: experimental