Showing metabocard for Leucyl-Isoleucine (BMDB0063967)

IdentificationTaxonomyPhysical propertiesPathwaysSpectraConcentrationsLinksReferencesXML
Record Information
Version1.0
Creation Date2020-03-03 19:32:57 UTC
Update Date2020-04-22 15:56:15 UTC
BMDB IDBMDB0063967
Secondary Accession Numbers
  • BMDB63967
Metabolite Identification
Common NameLeucyl-Isoleucine
DescriptionLeucyl-Isoleucine, also known as L-i dipeptide or leu-ile, 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 Leucyl-Isoleucine.
Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
ValueSource
L-I dipeptideHMDB
L-Leucyl-L-isoleucineHMDB
Leu-ileHMDB
Leucine isoleucine dipeptideHMDB
Leucine-isoleucine dipeptideHMDB
LeucylisoleucineHMDB
LI dipeptideHMDB
2-[(2-Amino-1-hydroxy-4-methylpentylidene)amino]-3-methylpentanoateHMDB
Chemical FormulaC12H24N2O3
Average Molecular Weight244.3306
Monoisotopic Molecular Weight244.178692644
IUPAC Name2-(2-amino-4-methylpentanamido)-3-methylpentanoic acid
Traditional Nameleu-ile
CAS Registry NumberNot Available
SMILES
CCC(C)C(NC(=O)C(N)CC(C)C)C(O)=O
InChI Identifier
InChI=1S/C12H24N2O3/c1-5-8(4)10(12(16)17)14-11(15)9(13)6-7(2)3/h7-10H,5-6,13H2,1-4H3,(H,14,15)(H,16,17)
InChI KeyAZLASBBHHSLQDB-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
  • Leucine or derivatives
  • Isoleucine or derivatives
  • N-acyl-alpha-amino acid
  • N-acyl-alpha amino acid or derivatives
  • Alpha-amino acid amide
  • Alpha-amino acid or derivatives
  • Branched fatty acid
  • Methyl-branched fatty acid
  • N-acyl-amine
  • Fatty amide
  • Fatty acid
  • Fatty acyl
  • Amino acid or derivatives
  • Secondary carboxylic acid amide
  • Carboxamide group
  • Amino acid
  • Carboxylic acid
  • Monocarboxylic acid or derivatives
  • Organic nitrogen compound
  • Organonitrogen compound
  • Primary aliphatic amine
  • Organooxygen compound
  • Primary amine
  • Hydrocarbon derivative
  • Carbonyl group
  • Organic oxide
  • Organopnictogen compound
  • Amine
  • Organic oxygen 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-0.89ALOGPS
logP-0.79ChemAxon
logS-1.9ALOGPS
pKa (Strongest Acidic)4.11ChemAxon
pKa (Strongest Basic)8.43ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count4ChemAxon
Hydrogen Donor Count3ChemAxon
Polar Surface Area92.42 ŲChemAxon
Rotatable Bond Count7ChemAxon
Refractivity65.06 m³·mol⁻¹ChemAxon
Polarizability27.4 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 IDHMDB0028932
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDFDB111959
KNApSAcK IDNot Available
Chemspider ID385345
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound435718
PDB IDNot Available
ChEBI IDNot Available
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General ReferencesNot Available