(2R)-2-amino-6-(dimethylamino)hexanoic acid

• ChemBase ID: 3047
• Molecular Formular: C8H18N2O2
• Molecular Mass: 174.24072
• Monoisotopic Mass: 174.13682783
• SMILES: CN(C)CCCC[C@@H](N)C(=O)O
• Canonical SMILES: CN(CCCC[C@H](C(=O)O)N)C
• InChI: InChI=1S/C8H18N2O2/c1-10(2)6-4-3-5-7(9)8(11)12/h7H,3-6,9H2,1-2H3,(H,11,12)/t7-/m1/s1
• InChIKey: XXEWFEBMSGLYBY-SSDOTTSWSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2R)-2-amino-6-(dimethylamino)hexanoic acid
• IUPAC Traditional name: @N-dimethyl-lysine
• Synonyms: N-Dimethyl-Lysine

Database IDs

• PubChem SID: 46508331; 160966494
• PubChem CID: 46936653

CALCULATED PROPERTIES

JChem

• Acid pKa: 2.8420875
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -5.5566
• LogD (pH = 7.4): -4.320723
• Log P: -2.712961
• Molar Refractivity: 47.8788 cm^3
• Polarizability: 19.035328 Å^3
• Polar Surface Area: 66.56 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

ALOGPS 2.1

• Log P: -1.6
• LOG S: -0.01
• Solubility (Water): 1.70e+02 g/l

DETAILS

DrugBank - DB03362

Drug information: experimental