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Showing Compound Histidinyl-Proline (FDB098206)

Record Information
Version1.0
Creation date2020-04-03 16:45:05 UTC
Update date2025-11-19 03:08:16 UTC
Primary IDFDB098206
Secondary Accession NumbersNot Available
Chemical Information
FooDB NameHistidinyl-Proline
Description1-[2-amino-3-(1H-imidazol-5-yl)propanoyl]pyrrolidine-2-carboxylic acid 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 1-[2-amino-3-(1H-imidazol-5-yl)propanoyl]pyrrolidine-2-carboxylic acid.
CAS NumberNot Available
Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
SynonymSource
1-[2-Amino-3-(1H-imidazol-5-yl)propanoyl]pyrrolidine-2-carboxylateGenerator
H-P DipeptideHMDB
His-proHMDB
Histidine proline dipeptideHMDB
Histidine-proline dipeptideHMDB
HistidinylprolineHMDB
HP DipeptideHMDB
L-Histidinyl-L-prolineHMDB
HistidylprolineMeSH, HMDB
Predicted Properties
PropertyValueSource
Water Solubility20.6 g/LALOGPS
logP-2.7ALOGPS
logP-3.6ChemAxon
logS-1.1ALOGPS
pKa (Strongest Acidic)3.41ChemAxon
pKa (Strongest Basic)8.02ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count5ChemAxon
Hydrogen Donor Count3ChemAxon
Polar Surface Area112.31 ŲChemAxon
Rotatable Bond Count4ChemAxon
Refractivity63.05 m³·mol⁻¹ChemAxon
Polarizability24.51 ųChemAxon
Number of Rings2ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Chemical FormulaC11H16N4O3
IUPAC name1-[2-amino-3-(1H-imidazol-5-yl)propanoyl]pyrrolidine-2-carboxylic acid
InChI IdentifierInChI=1S/C11H16N4O3/c12-8(4-7-5-13-6-14-7)10(16)15-3-1-2-9(15)11(17)18/h5-6,8-9H,1-4,12H2,(H,13,14)(H,17,18)
InChI KeyLNCFUHAPNTYMJB-UHFFFAOYSA-N
Isomeric SMILESNC(CC1=CN=CN1)C(=O)N1CCCC1C(O)=O
Average Molecular Weight252.2697
Monoisotopic Molecular Weight252.122240398
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
  • Histidine or derivatives
  • N-acyl-alpha-amino acid
  • N-acyl-alpha amino acid or derivatives
  • Alpha-amino acid amide
  • Alanine or derivatives
  • Alpha-amino acid or derivatives
  • Imidazolyl carboxylic acid derivative
  • Azole
  • Imidazole
  • Heteroaromatic compound
  • Secondary carboxylic acid amide
  • Amino acid or derivatives
  • Amino acid
  • Carboxamide group
  • Organoheterocyclic compound
  • Carboxylic acid
  • Azacycle
  • Monocarboxylic acid or derivatives
  • Organic nitrogen compound
  • Primary aliphatic amine
  • Organonitrogen compound
  • Organooxygen compound
  • Primary amine
  • Hydrocarbon derivative
  • Carbonyl group
  • Organic oxide
  • Organopnictogen compound
  • Amine
  • Organic oxygen compound
  • Aromatic heteromonocyclic compound
Molecular FrameworkAromatic heteromonocyclic 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-MSHistidinyl-Proline, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positivesplash10-0006-9410000000-65cc2fdfe0a61c702c15Spectrum
Predicted GC-MSHistidinyl-Proline, 1 TMS, Predicted GC-MS Spectrum - 70eV, Positivesplash10-0bt9-6790000000-2799605621e797b8ca40Spectrum
MS/MS
TypeDescriptionSplash KeyView
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0udr-0290000000-67a3972f8a352182fb0b2017-09-01View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-03du-9760000000-9d5c6f36579dc867a9792017-09-01View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-02u3-9200000000-97a9af43f20f33ae55132017-09-01View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0zfr-0090000000-b48d4b6970a41468bcdf2017-09-01View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0r00-3960000000-65fd7e83e10ab7b2e27c2017-09-01View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-044l-8900000000-810f424eeb66010f258d2017-09-01View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0udi-0090000000-ced9b032f3421596170d2021-10-22View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0ik9-3950000000-374305059a68c4567fb42021-10-22View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-03di-9600000000-cd092a87bf855f871e4a2021-10-22View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0udi-0290000000-9d1942fabf76d5abc3902021-10-22View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0ik9-4960000000-6ded4dc280306c733ead2021-10-22View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-03xu-9500000000-c343590b27ece5d667c22021-10-22View Spectrum
NMRNot Available
ChemSpider ID10608298
ChEMBL IDNot Available
KEGG Compound IDNot Available
Pubchem Compound ID14324830
Pubchem Substance IDNot Available
ChEBI IDNot Available
Phenol-Explorer IDNot Available
DrugBank IDNot Available
HMDB IDHMDB0028893
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