Record Information
Version1.0
Creation date2011-09-21 01:32:28 UTC
Update date2015-07-21 06:59:17 UTC
Primary IDFDB027951
Secondary Accession NumbersNot Available
Chemical Information
FooDB NameL-Prolyl-L-phenylalanine
DescriptionL-prolyl-L-phenylalanine 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-prolyl-L-phenylalanine is a very strong basic compound (based on its pKa).
CAS NumberNot Available
Structure
Thumb
Synonyms
Predicted Properties
PropertyValueSource
Water Solubility0.73 g/LALOGPS
logP-1.3ALOGPS
logP-1.4ChemAxon
logS-2.6ALOGPS
pKa (Strongest Acidic)3.78ChemAxon
pKa (Strongest Basic)9.81ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count4ChemAxon
Hydrogen Donor Count3ChemAxon
Polar Surface Area78.43 ŲChemAxon
Rotatable Bond Count5ChemAxon
Refractivity69.98 m³·mol⁻¹ChemAxon
Polarizability27.5 ųChemAxon
Number of Rings2ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Chemical FormulaC14H18N2O3
IUPAC name3-phenyl-2-(pyrrolidin-2-ylformamido)propanoic acid
InChI IdentifierInChI=1S/C14H18N2O3/c17-13(11-7-4-8-15-11)16-12(14(18)19)9-10-5-2-1-3-6-10/h1-3,5-6,11-12,15H,4,7-9H2,(H,16,17)(H,18,19)
InChI KeyIWIANZLCJVYEFX-UHFFFAOYSA-N
Isomeric SMILESOC(=O)C(CC1=CC=CC=C1)NC(=O)C1CCCN1
Average Molecular Weight262.3043
Monoisotopic Molecular Weight262.131742452
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
  • Phenylalanine or derivatives
  • Proline or derivatives
  • N-acyl-alpha-amino acid
  • N-acyl-alpha amino acid or derivatives
  • Alpha-amino acid amide
  • 3-phenylpropanoic-acid
  • Alpha-amino acid or derivatives
  • Amphetamine or derivatives
  • Pyrrolidine carboxylic acid or derivatives
  • Pyrrolidine-2-carboxamide
  • Monocyclic benzene moiety
  • Benzenoid
  • Pyrrolidine
  • Amino acid or derivatives
  • Carboxamide group
  • Amino acid
  • Secondary carboxylic acid amide
  • Monocarboxylic acid or derivatives
  • Secondary aliphatic amine
  • Carboxylic acid
  • Azacycle
  • Organoheterocyclic compound
  • Secondary amine
  • Organooxygen compound
  • Organonitrogen compound
  • Hydrocarbon derivative
  • Amine
  • Organic oxygen compound
  • Carbonyl group
  • Organic oxide
  • Organopnictogen compound
  • Organic nitrogen compound
  • Aromatic heteromonocyclic compound
Molecular FrameworkAromatic heteromonocyclic compounds
External DescriptorsNot Available
Ontology
OntologyNo ontology term
Physico-Chemical Properties
Physico-Chemical Properties - Experimental
Spectra
Spectra
EI-MS/GC-MS
TypeDescriptionSplash KeyView
Predicted GC-MSL-Prolyl-L-phenylalanine, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positivesplash10-00di-9110000000-3ec6026b726dcdc01ca1Spectrum
Predicted GC-MSL-Prolyl-L-phenylalanine, 1 TMS, Predicted GC-MS Spectrum - 70eV, Positivesplash10-00xr-9050000000-8ccce0a270864cb15d65Spectrum
MS/MS
TypeDescriptionSplash KeyView
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-044j-6090000000-163750965f21bdb41a752017-09-01View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-00di-9310000000-004deaa12cba5dd122a22017-09-01View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-006x-9000000000-67273d6d945c29c48d9f2017-09-01View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-03di-0090000000-9910545f1490d44a56892017-09-01View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-03di-3980000000-ab466a3c4b60a098d65f2017-09-01View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-01vo-9500000000-a32c7bd58657f2a1d7e22017-09-01View Spectrum
NMRNot Available
ChemSpider ID4396276
ChEMBL IDNot Available
KEGG Compound IDNot Available
Pubchem Compound ID5226097
Pubchem Substance IDNot Available
ChEBI IDNot Available
Phenol-Explorer IDNot Available
DrugBank IDNot Available
HMDB IDHMDB11179
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
Processing...
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