Showing metabocard for Isoleucyl-Lysine (BMDB0063949)

IdentificationTaxonomyPhysical propertiesPathwaysSpectraConcentrationsLinksReferencesXML
Record Information
Version1.0
Creation Date2020-03-03 19:31:54 UTC
Update Date2020-04-22 15:56:08 UTC
BMDB IDBMDB0063949
Secondary Accession Numbers
  • BMDB63949
Metabolite Identification
Common NameIsoleucyl-Lysine
DescriptionIsoleucyl-Lysine, also known as i-K dipeptide or ile-lys, belongs to the class of organic compounds known as dipeptides. These are organic compounds containing a sequence of exactly two alpha-amino acids joined by a peptide bond. Based on a literature review very few articles have been published on Isoleucyl-Lysine.
Structure
Thumb
MOLSDF3D-SDFPDBSMILESInChI View 3D Structure
Synonyms
ValueSource
I-K dipeptideHMDB
IK dipeptideHMDB
Ile-lysHMDB
Isoleucine lysine dipeptideHMDB
Isoleucine-lysine dipeptideHMDB
IsoleucyllysineHMDB
L-Isoleucyl-L-lysineHMDB
6-Amino-2-[(2-amino-1-hydroxy-3-methylpentylidene)amino]hexanoateHMDB
Chemical FormulaC12H25N3O3
Average Molecular Weight259.3452
Monoisotopic Molecular Weight259.189591681
IUPAC Name6-amino-2-(2-amino-3-methylpentanamido)hexanoic acid
Traditional Name6-amino-2-(2-amino-3-methylpentanamido)hexanoic acid
CAS Registry NumberNot Available
SMILES
CCC(C)C(N)C(=O)NC(CCCCN)C(O)=O
InChI Identifier
InChI=1S/C12H25N3O3/c1-3-8(2)10(14)11(16)15-9(12(17)18)6-4-5-7-13/h8-10H,3-7,13-14H2,1-2H3,(H,15,16)(H,17,18)
InChI KeyUWBDLNOCIDGPQE-UHFFFAOYSA-N
Chemical Taxonomy
Description belongs to the class of organic compounds known as dipeptides. These are organic compounds containing a sequence of exactly two alpha-amino acids joined by a peptide bond.
KingdomOrganic compounds
Super ClassOrganic acids and derivatives
ClassCarboxylic acids and derivatives
Sub ClassAmino acids, peptides, and analogues
Direct ParentDipeptides
Alternative Parents
Substituents
  • Alpha-dipeptide
  • Isoleucine or derivatives
  • N-acyl-alpha-amino acid
  • N-acyl-alpha amino acid or derivatives
  • Alpha-amino acid amide
  • Alpha-amino acid or derivatives
  • Medium-chain fatty acid
  • Amino fatty acid
  • Branched fatty acid
  • Fatty amide
  • N-acyl-amine
  • Fatty acyl
  • Fatty acid
  • Secondary carboxylic acid amide
  • Amino acid or derivatives
  • Carboxamide group
  • Amino acid
  • Carboxylic acid
  • Monocarboxylic acid or derivatives
  • Primary aliphatic amine
  • Amine
  • Hydrocarbon derivative
  • Carbonyl group
  • Organic oxide
  • Organopnictogen compound
  • Organonitrogen compound
  • Primary amine
  • Organooxygen compound
  • Organic oxygen compound
  • Organic nitrogen compound
  • Aliphatic acyclic compound
Molecular FrameworkAliphatic acyclic compounds
External DescriptorsNot Available
Ontology
StatusExpected but not Quantified
Origin
  • Endogenous
BiofunctionNot Available
ApplicationNot Available
Cellular locationsNot Available
Physical Properties
StateNot Available
Experimental Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Predicted Properties
PropertyValueSource
logP-2ALOGPS
logP-2.3ChemAxon
logS-1.7ALOGPS
pKa (Strongest Acidic)4ChemAxon
pKa (Strongest Basic)10.21ChemAxon
Physiological Charge1ChemAxon
Hydrogen Acceptor Count5ChemAxon
Hydrogen Donor Count4ChemAxon
Polar Surface Area118.44 ŲChemAxon
Rotatable Bond Count9ChemAxon
Refractivity68.7 m³·mol⁻¹ChemAxon
Polarizability29.14 ųChemAxon
Number of Rings0ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleYesChemAxon
Spectra
Spectra
Biological Properties
Cellular LocationsNot Available
Biospecimen LocationsNot Available
Pathways
Normal Concentrations
Not Available
Abnormal Concentrations
Not Available
HMDB IDHMDB0028912
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDFDB111941
KNApSAcK IDNot Available
Chemspider ID16568326
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound14299177
PDB IDNot Available
ChEBI ID173852
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General ReferencesNot Available