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Showing Compound Phenyl-Leucine (FDB098412)

Record Information
Version1.0
Creation date2020-04-03 17:09:52 UTC
Update date2020-04-03 17:09:53 UTC
Primary IDFDB098412
Secondary Accession NumbersNot Available
Chemical Information
FooDB NamePhenyl-Leucine
DescriptionPhenyl-Leucine belongs to the class of organic compounds known as leucine and derivatives. Leucine and derivatives are compounds containing leucine or a derivative thereof resulting from reaction of leucine at the amino group or the carboxy group, or from the replacement of any hydrogen of glycine by a heteroatom. Phenyl-Leucine has been detected, but not quantified in, milk (cow). This could make phenyl-leucine a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on Phenyl-Leucine.
CAS NumberNot Available
Structure
Thumb
MOLSDF3D-SDFPDBSMILESInChI View 3D Structure
Synonyms
SynonymSource
(2S)-4-Methyl-2-(phenylamino)pentanoateHMDB
Predicted Properties
PropertyValueSource
Water Solubility0.6 g/LALOGPS
logP0.96ALOGPS
logP1.96ChemAxon
logS-2.5ALOGPS
pKa (Strongest Acidic)3.07ChemAxon
pKa (Strongest Basic)5.46ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count3ChemAxon
Hydrogen Donor Count2ChemAxon
Polar Surface Area49.33 ŲChemAxon
Rotatable Bond Count5ChemAxon
Refractivity60.5 m³·mol⁻¹ChemAxon
Polarizability22.94 ųChemAxon
Number of Rings1ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Chemical FormulaC12H17NO2
IUPAC name(2S)-4-methyl-2-(phenylamino)pentanoic acid
InChI IdentifierInChI=1S/C12H17NO2/c1-9(2)8-11(12(14)15)13-10-6-4-3-5-7-10/h3-7,9,11,13H,8H2,1-2H3,(H,14,15)/t11-/m0/s1
InChI KeyGUKOKXKMWGOHJJ-NSHDSACASA-N
Isomeric SMILES[H][C@@](CC(C)C)(NC1=CC=CC=C1)C(O)=O
Average Molecular Weight207.273
Monoisotopic Molecular Weight207.125928791
Classification
Description Belongs to the class of organic compounds known as leucine and derivatives. Leucine and derivatives are compounds containing leucine or a derivative thereof resulting from reaction of leucine at the amino group or the carboxy group, or from the replacement of any hydrogen of glycine by a heteroatom.
KingdomOrganic compounds
Super ClassOrganic acids and derivatives
ClassCarboxylic acids and derivatives
Sub ClassAmino acids, peptides, and analogues
Direct ParentLeucine and derivatives
Alternative Parents
Substituents
  • Leucine or derivatives
  • Alpha-amino acid
  • L-alpha-amino acid
  • Phenylalkylamine
  • Aniline or substituted anilines
  • Secondary aliphatic/aromatic amine
  • Monocyclic benzene moiety
  • Benzenoid
  • Amino acid
  • Carboxylic acid
  • Monocarboxylic acid or derivatives
  • Secondary amine
  • Organooxygen compound
  • Organonitrogen compound
  • Amine
  • Organic nitrogen compound
  • Carbonyl group
  • Organic oxygen compound
  • Organic oxide
  • Hydrocarbon derivative
  • Aromatic homomonocyclic compound
Molecular FrameworkAromatic homomonocyclic 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-MSPhenyl-Leucine, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positivesplash10-0006-9700000000-b3cb6c42a7c12a727817Spectrum
Predicted GC-MSPhenyl-Leucine, 1 TMS, Predicted GC-MS Spectrum - 70eV, Positivesplash10-03kc-9620000000-90a01a25671ed4b47644Spectrum
Predicted GC-MSPhenyl-Leucine, non-derivatized, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
MS/MS
TypeDescriptionSplash KeyView
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0a4i-0490000000-389c6da4ab21384245c92017-09-14View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0bt9-3950000000-86514369798467bbde7c2017-09-14View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-00kf-9100000000-df60c0426a30a70adab92017-09-14View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0a4l-1980000000-0251b136de5a479b238c2017-09-21View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-08fr-4920000000-a96cde56846a48daa6cd2017-09-21View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0aor-9100000000-72bf3ae0c39fae78317e2017-09-21View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-08fr-4970000000-5fec36ef01c9dcabf4aa2021-09-24View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0303-9800000000-25e0aef5744f665636fc2021-09-24View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-00kf-9000000000-60a1a8148e0311f648932021-09-24View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0a4i-1390000000-7510a522de6fee2a4bb72021-09-24View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-052f-9370000000-f6d6aee9778c6b60bab82021-09-24View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0006-9000000000-5738fc1f9f7fee186f292021-09-24View Spectrum
NMRNot Available
ChemSpider IDNot Available
ChEMBL IDNot Available
KEGG Compound IDNot Available
Pubchem Compound IDNot Available
Pubchem Substance IDNot Available
ChEBI IDNot Available
Phenol-Explorer IDNot Available
DrugBank IDNot Available
HMDB IDNot Available
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