(2S)-2-amino-6-(methylamino)hexanoic acid

• ChemBase ID: 1488
• Molecular Formular: C7H16N2O2
• Molecular Mass: 160.21414
• Monoisotopic Mass: 160.12117776
• SMILES: CNCCCC[C@H](N)C(=O)O
• Canonical SMILES: CNCCCC[C@@H](C(=O)O)N
• InChI: InChI=1S/C7H16N2O2/c1-9-5-3-2-4-6(8)7(10)11/h6,9H,2-5,8H2,1H3,(H,10,11)/t6-/m0/s1
• InChIKey: PQNASZJZHFPQLE-LURJTMIESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-2-amino-6-(methylamino)hexanoic acid
• IUPAC Traditional name: N-methyl-L-lysine
• Synonyms: N-Methyl-Lysine

Database IDs

• PubChem SID: 46506725; 160964947
• PubChem CID: 164795; 40489127

CALCULATED PROPERTIES

JChem

• Acid pKa: 2.7952435
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): -5.733978
• LogD (pH = 7.4): -4.772217
• Log P: -2.912142
• Molar Refractivity: 42.5841 cm^3
• Polarizability: 17.199104 Å^3
• Polar Surface Area: 75.35 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

ALOGPS 2.1

• Log P: -2.37
• LOG S: -0.49
• Solubility (Water): 5.15e+01 g/l

DETAILS

DrugBank - DB01714

Drug information: experimental