Showing metabocard for Leucylalanine (BMDB0063958)

IdentificationTaxonomyPhysical propertiesPathwaysSpectraConcentrationsLinksReferencesXML
Record Information
Version1.0
Creation Date2020-03-03 19:32:25 UTC
Update Date2020-04-22 15:56:11 UTC
BMDB IDBMDB0063958
Secondary Accession Numbers
  • BMDB63958
Metabolite Identification
Common NameLeucylalanine
DescriptionLeucylalanine, also known as L-A or leu-ala, belongs to the class of organic compounds known as peptides. Peptides are compounds containing an amide derived from two or more amino carboxylic acid molecules (the same or different) by formation of a covalent bond from the carbonyl carbon of one to the nitrogen atom of another. Based on a literature review a significant number of articles have been published on Leucylalanine.
Structure
Thumb
MOLSDF3D-SDFPDBSMILESInChI View 3D Structure
Synonyms
ValueSource
L-AChEBI
L-Leu-L-alaChEBI
LAChEBI
Leucyl-alanineHMDB
L-a DipeptideHMDB
L-Leucyl-L-alanineHMDB
LA dipeptideHMDB
Leu-alaHMDB
Leucine alanine dipeptideHMDB
Leucine-alanine dipeptideHMDB
N-L-Leucyl-L-alanineHMDB
N-LeucylalanineHMDB
LeucylalanineChEBI
Chemical FormulaC9H18N2O3
Average Molecular Weight202.254
Monoisotopic Molecular Weight202.131742448
IUPAC Name(2S)-2-[(2S)-2-amino-4-methylpentanamido]propanoic acid
Traditional Name(2S)-2-[(2S)-2-amino-4-methylpentanamido]propanoic acid
CAS Registry NumberNot Available
SMILES
CC(C)C[C@H](N)C(=O)N[C@@H](C)C(O)=O
InChI Identifier
InChI=1S/C9H18N2O3/c1-5(2)4-7(10)8(12)11-6(3)9(13)14/h5-7H,4,10H2,1-3H3,(H,11,12)(H,13,14)/t6-,7-/m0/s1
InChI KeyHSQGMTRYSIHDAC-BQBZGAKWSA-N
Chemical Taxonomy
Description belongs to the class of organic compounds known as peptides. Peptides are compounds containing an amide derived from two or more amino carboxylic acid molecules (the same or different) by formation of a covalent bond from the carbonyl carbon of one to the nitrogen atom of another.
KingdomOrganic compounds
Super ClassOrganic acids and derivatives
ClassCarboxylic acids and derivatives
Sub ClassAmino acids, peptides, and analogues
Direct ParentPeptides
Alternative Parents
Substituents
  • Alpha peptide
  • N-acyl-alpha-amino acid
  • N-acyl-alpha amino acid or derivatives
  • Alanine or derivatives
  • Alpha-amino acid or derivatives
  • Amino acid or derivatives
  • Amino acid
  • Carboximidic acid
  • Carboximidic acid derivative
  • Carboxylic acid
  • Organic 1,3-dipolar compound
  • Propargyl-type 1,3-dipolar organic compound
  • Monocarboxylic acid or derivatives
  • Organic nitrogen compound
  • Organonitrogen compound
  • Organooxygen compound
  • Primary amine
  • Primary aliphatic amine
  • Hydrocarbon derivative
  • Organic oxide
  • Organopnictogen compound
  • Carbonyl group
  • Organic oxygen compound
  • Amine
  • Aliphatic acyclic compound
Molecular FrameworkAliphatic acyclic compounds
External Descriptors
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-1.4ALOGPS
logP-2.1ChemAxon
logS-0.99ALOGPS
pKa (Strongest Acidic)3.96ChemAxon
pKa (Strongest Basic)8.43ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count4ChemAxon
Hydrogen Donor Count3ChemAxon
Polar Surface Area92.42 ŲChemAxon
Rotatable Bond Count5ChemAxon
Refractivity51.47 m³·mol⁻¹ChemAxon
Polarizability21.7 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 IDHMDB0028922
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDFDB111950
KNApSAcK IDNot Available
Chemspider ID73739
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound81721
PDB IDNot Available
ChEBI ID73527
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General ReferencesNot Available