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Showing Compound Leucyl-Asparagine (FDB111952)

Record Information
Version1.0
Creation date2020-04-06 11:54:48 UTC
Update date2025-11-19 03:11:00 UTC
Primary IDFDB111952
Secondary Accession NumbersNot Available
Chemical Information
FooDB NameLeucyl-Asparagine
DescriptionLeucyl-Asparagine, also known as L-N dipeptide or leu-asn, 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. Leucyl-Asparagine has been detected, but not quantified in, a few different foods, such as anatidaes (Anatidae), chickens (Gallus gallus), and domestic pigs (Sus scrofa domestica). This could make leucyl-asparagine a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on Leucyl-Asparagine.
CAS NumberNot Available
Structure
Thumb
MOLSDF3D-SDFPDBSMILESInChI View 3D Structure
Synonyms
SynonymSource
L-Leucyl-L-asparagineHMDB
L-N DipeptideHMDB
Leu-asnHMDB
Leucine asparagine dipeptideHMDB
Leucine-asparagine dipeptideHMDB
LeucylasparagineHMDB
LN DipeptideHMDB
2-[(2-Amino-1-hydroxy-4-methylpentylidene)amino]-3-(C-hydroxycarbonimidoyl)propanoateHMDB
Predicted Properties
PropertyValueSource
Water Solubility6.24 g/LALOGPS
logP-2.8ALOGPS
logP-3.6ChemAxon
logS-1.6ALOGPS
pKa (Strongest Acidic)3.71ChemAxon
pKa (Strongest Basic)8.43ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count5ChemAxon
Hydrogen Donor Count4ChemAxon
Polar Surface Area135.51 ŲChemAxon
Rotatable Bond Count7ChemAxon
Refractivity59.33 m³·mol⁻¹ChemAxon
Polarizability25.11 ųChemAxon
Number of Rings0ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Chemical FormulaC10H19N3O4
IUPAC name2-(2-amino-4-methylpentanamido)-3-carbamoylpropanoic acid
InChI IdentifierInChI=1S/C10H19N3O4/c1-5(2)3-6(11)9(15)13-7(10(16)17)4-8(12)14/h5-7H,3-4,11H2,1-2H3,(H2,12,14)(H,13,15)(H,16,17)
InChI KeyMLTRLIITQPXHBJ-UHFFFAOYSA-N
Isomeric SMILESCC(C)CC(N)C(=O)NC(CC(N)=O)C(O)=O
Average Molecular Weight245.2756
Monoisotopic Molecular Weight245.137556111
Classification
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
  • Asparagine 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
  • N-acyl-amine
  • Fatty amide
  • Fatty acid
  • Fatty acyl
  • Primary carboxylic acid amide
  • Amino acid or derivatives
  • Secondary carboxylic acid amide
  • Amino acid
  • Carboxamide group
  • 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
OntologyNo ontology term
Physico-Chemical Properties
Physico-Chemical Properties - Experimental
PropertyValueReference
Physical stateNot Available
Physical DescriptionNot Available
Mass CompositionNot Available
Melting PointNot Available
Boiling PointNot Available
Experimental Water SolubilityNot Available
Experimental logPNot Available
Experimental pKaNot Available
Isoelectric pointNot Available
ChargeNot Available
Optical RotationNot Available
Spectroscopic UV DataNot Available
DensityNot Available
Refractive IndexNot Available
Spectra
Spectra
EI-MS/GC-MS
TypeDescriptionSplash KeyView
Predicted GC-MSLeucyl-Asparagine, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positivesplash10-000f-9320000000-1efcd96fee7e66d637cfSpectrum
Predicted GC-MSLeucyl-Asparagine, 1 TMS, Predicted GC-MS Spectrum - 70eV, Positivesplash10-00du-9110000000-1b5d90ed68fb56c6e947Spectrum
Predicted GC-MSLeucyl-Asparagine, non-derivatized, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
MS/MS
TypeDescriptionSplash KeyView
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-01t9-2290000000-f7960438f9db4ddea8c72017-09-01View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-00kr-9320000000-95654631dffeccd6a9df2017-09-01View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0ap0-9000000000-24ae7473a1304e1e40112017-09-01View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0006-0190000000-3e27cdf89a905f58935a2017-09-01View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-002f-8970000000-56918f4770bee853d5762017-09-01View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0006-9300000000-bddf8254afa8722738c72017-09-01View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0002-0390000000-7c0389908542529c07042021-09-23View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-00kr-8930000000-9ae293bda8c084b04eac2021-09-23View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-000l-9100000000-3b771ad0e090e31fd83e2021-09-23View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-004l-0190000000-87c9cf6c8bec286d812f2021-09-25View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-03ei-6900000000-f91d2bdadb4b568c82872021-09-25View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0006-9200000000-d37f1980cd56ad33681c2021-09-25View Spectrum
NMRNot Available
ChemSpider ID3341296
ChEMBL IDNot Available
KEGG Compound IDNot Available
Pubchem Compound ID4128305
Pubchem Substance IDNot Available
ChEBI IDNot Available
Phenol-Explorer IDNot Available
DrugBank IDNot Available
HMDB IDHMDB0028924
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
FoodReference
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