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Showing Compound L-Leucyl-L-proline (FDB027947)

Record Information
Version1.0
Creation date2011-09-21 01:32:24 UTC
Update date2019-11-26 03:21:26 UTC
Primary IDFDB027947
Secondary Accession NumbersNot Available
Chemical Information
FooDB NameL-Leucyl-L-proline
DescriptionL-Leucyl-L-proline 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. L-Leucyl-L-proline is a very strong basic compound (based on its pKa). L-Leucyl-L-proline has been detected, but not quantified in, milk (cow). This could make L-leucyl-L-proline a potential biomarker for the consumption of these foods.
CAS NumberNot Available
Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
SynonymSource
LeucylprolineMeSH
L-P DipeptideHMDB
Leu-Prohmdb
Leucine proline dipeptideHMDB
Leucine-proline dipeptideHMDB
LP dipeptideHMDB
Predicted Properties
PropertyValueSource
Water Solubility44.6 g/LALOGPS
logP-0.78ALOGPS
logP-1.9ChemAxon
logS-0.71ALOGPS
pKa (Strongest Acidic)3.92ChemAxon
pKa (Strongest Basic)8.43ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count4ChemAxon
Hydrogen Donor Count2ChemAxon
Polar Surface Area83.63 ŲChemAxon
Rotatable Bond Count4ChemAxon
Refractivity59.16 m³·mol⁻¹ChemAxon
Polarizability24.37 ųChemAxon
Number of Rings1ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Chemical FormulaC11H20N2O3
IUPAC name1-(2-amino-4-methylpentanoyl)pyrrolidine-2-carboxylic acid
InChI IdentifierInChI=1S/C11H20N2O3/c1-7(2)6-8(12)10(14)13-5-3-4-9(13)11(15)16/h7-9H,3-6,12H2,1-2H3,(H,15,16)
InChI KeyVTJUNIYRYIAIHF-UHFFFAOYSA-N
Isomeric SMILESCC(C)CC(N)C(=O)N1CCCC1C(O)=O
Average Molecular Weight228.2881
Monoisotopic Molecular Weight228.147392516
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
  • N-acyl-alpha amino acid or derivatives
  • N-acyl-alpha-amino acid
  • Proline or derivatives
  • Alpha-amino acid amide
  • Alpha-amino acid or derivatives
  • N-acylpyrrolidine
  • Pyrrolidine carboxylic acid
  • Pyrrolidine carboxylic acid or derivatives
  • Tertiary carboxylic acid amide
  • Pyrrolidine
  • Carboxamide group
  • Amino acid or derivatives
  • Amino acid
  • Organoheterocyclic compound
  • Monocarboxylic acid or derivatives
  • Azacycle
  • Carboxylic acid
  • Organic nitrogen compound
  • Organonitrogen compound
  • Organooxygen compound
  • Primary amine
  • Primary aliphatic amine
  • Hydrocarbon derivative
  • Organic oxide
  • Carbonyl group
  • Organopnictogen compound
  • Amine
  • Organic oxygen compound
  • Aliphatic heteromonocyclic compound
Molecular FrameworkAliphatic heteromonocyclic compounds
External DescriptorsNot Available
Ontology
Disposition

Biological location:

Source:

Physico-Chemical Properties
Physico-Chemical Properties - Experimental
PropertyValueReference
Physical stateSolid
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-MSL-Leucyl-L-proline, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positivesplash10-01px-9600000000-a4c6468eb25edaa2a713Spectrum
Predicted GC-MSL-Leucyl-L-proline, 1 TMS, Predicted GC-MS Spectrum - 70eV, Positivesplash10-01wr-9430000000-72f289fdf0c486dc887dSpectrum
MS/MS
TypeDescriptionSplash KeyView
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-01t9-1290000000-a7d4bfdd98e774a63ec62017-09-01View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-02ti-9320000000-11c16428d6d853c82e2d2017-09-01View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-066r-9000000000-1f0cc62f9745c1b92db32017-09-01View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0059-0690000000-abfdecce35ead141486f2017-09-01View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-01si-3930000000-da0f5e7072ac2161b71e2017-09-01View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-03mj-9600000000-7be81d5eb7b4a169cabc2017-09-01View Spectrum
NMRNot Available
ChemSpider ID3196828
ChEMBL IDNot Available
KEGG Compound IDNot Available
Pubchem Compound ID3977067
Pubchem Substance IDNot Available
ChEBI IDNot Available
Phenol-Explorer IDNot Available
DrugBank IDNot Available
HMDB IDHMDB28937
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