Record Information
Version1.0
Creation date2011-09-21 01:54:40 UTC
Update date2017-04-03 04:56:45 UTC
Primary IDFDB029364
Secondary Accession NumbersNot Available
Chemical Information
FooDB NameNepsilon,Nepsilon-Dimethyllysine
DescriptionNe,Ne dimethyllysine belongs to the class of organic compounds known as alpha amino acids. These are amino acids in which the amino group is attached to the carbon atom immediately adjacent to the carboxylate group (alpha carbon). Based on a literature review very few articles have been published on Ne,Ne dimethyllysine.
CAS Number2259-86-1
Structure
Thumb
Synonyms
Predicted Properties
PropertyValueSource
Water Solubility170 g/LALOGPS
logP-1.6ALOGPS
logP-2.7ChemAxon
logS-0.01ALOGPS
pKa (Strongest Acidic)2.84ChemAxon
pKa (Strongest Basic)9.98ChemAxon
Physiological Charge1ChemAxon
Hydrogen Acceptor Count4ChemAxon
Hydrogen Donor Count2ChemAxon
Polar Surface Area66.56 ŲChemAxon
Rotatable Bond Count6ChemAxon
Refractivity47.88 m³·mol⁻¹ChemAxon
Polarizability20.02 ųChemAxon
Number of Rings0ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Chemical FormulaC8H18N2O2
IUPAC name2-amino-6-(dimethylamino)hexanoic acid
InChI IdentifierInChI=1S/C8H18N2O2/c1-10(2)6-4-3-5-7(9)8(11)12/h7H,3-6,9H2,1-2H3,(H,11,12)
InChI KeyXXEWFEBMSGLYBY-UHFFFAOYSA-N
Isomeric SMILESCN(C)CCCCC(N)C(O)=O
Average Molecular Weight174.2407
Monoisotopic Molecular Weight174.13682783
Classification
Description Belongs to the class of organic compounds known as alpha amino acids. These are amino acids in which the amino group is attached to the carbon atom immediately adjacent to the carboxylate group (alpha carbon).
KingdomOrganic compounds
Super ClassOrganic acids and derivatives
ClassCarboxylic acids and derivatives
Sub ClassAmino acids, peptides, and analogues
Direct ParentAlpha amino acids
Alternative Parents
Substituents
  • Alpha-amino acid
  • Medium-chain fatty acid
  • Amino fatty acid
  • Fatty acyl
  • Fatty acid
  • Tertiary amine
  • Tertiary aliphatic amine
  • Amino acid
  • Carboxylic acid
  • Monocarboxylic acid or derivatives
  • Organopnictogen compound
  • Primary amine
  • Organooxygen compound
  • Organonitrogen compound
  • Organic nitrogen compound
  • Primary aliphatic amine
  • Carbonyl group
  • Organic oxygen compound
  • Amine
  • Organic oxide
  • Hydrocarbon derivative
  • Aliphatic acyclic compound
Molecular FrameworkAliphatic acyclic compounds
External DescriptorsNot Available
Ontology
Disposition

Source:

Physico-Chemical Properties
Physico-Chemical Properties - Experimental
Spectra
Spectra
EI-MS/GC-MS
TypeDescriptionSplash KeyView
Predicted GC-MSNepsilon,Nepsilon-Dimethyllysine, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positivesplash10-0adl-9100000000-1eabf04ba3e811a2e88cSpectrum
Predicted GC-MSNepsilon,Nepsilon-Dimethyllysine, 1 TMS, Predicted GC-MS Spectrum - 70eV, Positivesplash10-05i0-9200000000-7a80ef25797ef0f78caaSpectrum
Predicted GC-MSNepsilon,Nepsilon-Dimethyllysine, non-derivatized, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
MS/MS
TypeDescriptionSplash KeyView
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-004i-0900000000-9c1f1f434447489470942015-04-24View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-004i-2900000000-f3b1b02f91352c7d19a22015-04-24View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0kgx-9200000000-1c21f64c7ad8dd0b89042015-04-24View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-00di-0900000000-8cffce70902e1e3f931c2015-04-25View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-05fr-1900000000-c2f71ab0e3a715c0bd492015-04-25View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-00ec-9300000000-742644451b8098d05e232015-04-25View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-00di-0900000000-6d752cc19fe93aa0b6ee2021-09-25View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-00di-0900000000-3fbd7f0a01608d0fd9152021-09-25View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0006-9000000000-f41c946c80b8fe8903912021-09-25View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-004i-0900000000-7ab83a601c34cb386ad32021-09-25View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-001i-9300000000-d8753de8709e5bcdb4eb2021-09-25View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0ac9-9000000000-58ee9abd9b7e4693ce402021-09-25View Spectrum
NMRNot Available
ChemSpider ID3676766
ChEMBL IDNot Available
KEGG Compound IDC05545
Pubchem Compound ID4478779
Pubchem Substance IDNot Available
ChEBI IDNot Available
Phenol-Explorer IDNot Available
DrugBank IDNot Available
HMDB IDHMDB13287
CRC / DFC (Dictionary of Food Compounds) IDNot Available
EAFUS IDNot Available
Dr. Duke IDNot Available
BIGG IDNot Available
KNApSAcK IDNot Available
HET IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
Flavornet IDNot Available
GoodScent IDNot Available
SuperScent IDNot Available
Wikipedia IDNot Available
Phenol-Explorer Metabolite IDNot Available
Duplicate IDSNot Available
Old DFC IDSNot Available
Associated Foods
FoodContent Range AverageReference
Processing...
Biological Effects and Interactions
Health Effects / BioactivitiesNot Available
EnzymesNot Available
PathwaysNot Available
MetabolismNot Available
BiosynthesisNot Available
Organoleptic Properties
FlavoursNot Available
Files
MSDSNot Available
References
Synthesis ReferenceNot Available
General ReferenceNot Available
Content Reference