Showing metabocard for Tyrosyl-Alanine (BMDB0064110)

IdentificationTaxonomyPhysical propertiesPathwaysSpectraConcentrationsLinksReferencesXML
Record Information
Version1.0
Creation Date2020-03-03 19:41:22 UTC
Update Date2020-04-22 15:57:09 UTC
BMDB IDBMDB0064110
Secondary Accession Numbers
  • BMDB64110
Metabolite Identification
Common NameTyrosyl-Alanine
DescriptionTyrosyl-Alanine 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 a small amount of articles have been published on Tyrosyl-Alanine.
Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
ValueSource
L-Tyrosyl-L-alanineHMDB
Tyr-alaHMDB
Tyrosine alanine dipeptideHMDB
Tyrosine-alanine dipeptideHMDB
TyrosylalanineHMDB
Y-a dipeptideHMDB
YA dipeptideHMDB
2-{[2-amino-1-hydroxy-3-(4-hydroxyphenyl)propylidene]amino}propanoateGenerator, HMDB
Chemical FormulaC12H16N2O4
Average Molecular Weight252.2664
Monoisotopic Molecular Weight252.11100701
IUPAC Name2-[2-amino-3-(4-hydroxyphenyl)propanamido]propanoic acid
Traditional Name2-[2-amino-3-(4-hydroxyphenyl)propanamido]propanoic acid
CAS Registry NumberNot Available
SMILES
CC(NC(=O)C(N)CC1=CC=C(O)C=C1)C(O)=O
InChI Identifier
InChI=1S/C12H16N2O4/c1-7(12(17)18)14-11(16)10(13)6-8-2-4-9(15)5-3-8/h2-5,7,10,15H,6,13H2,1H3,(H,14,16)(H,17,18)
InChI KeyNLKUJNGEGZDXGO-UHFFFAOYSA-N
Chemical Taxonomy
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
  • Tyrosine or derivatives
  • Phenylalanine 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
  • Amphetamine or derivatives
  • 1-hydroxy-2-unsubstituted benzenoid
  • Phenol
  • Aralkylamine
  • Benzenoid
  • Fatty acyl
  • Monocyclic benzene moiety
  • Fatty amide
  • Amino acid
  • Secondary carboxylic acid amide
  • Amino acid or derivatives
  • Carboxamide group
  • Carboxylic acid
  • Monocarboxylic acid or derivatives
  • Amine
  • Primary aliphatic amine
  • Organopnictogen compound
  • Organic oxide
  • Organonitrogen compound
  • Carbonyl group
  • Organooxygen compound
  • Organic oxygen compound
  • Organic nitrogen compound
  • Primary amine
  • Hydrocarbon derivative
  • Aromatic homomonocyclic compound
Molecular FrameworkAromatic homomonocyclic compounds
External DescriptorsNot Available
Ontology
StatusExpected but not Quantified
Origin
  • Endogenous
BiofunctionNot Available
ApplicationNot Available
Cellular locationsNot Available
Physical Properties
StateNot Available
Experimental Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Predicted Properties
PropertyValueSource
logP-2.1ALOGPS
logP-2ChemAxon
logS-2.1ALOGPS
pKa (Strongest Acidic)3.55ChemAxon
pKa (Strongest Basic)8.02ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count5ChemAxon
Hydrogen Donor Count4ChemAxon
Polar Surface Area112.65 ŲChemAxon
Rotatable Bond Count5ChemAxon
Refractivity64.39 m³·mol⁻¹ChemAxon
Polarizability25.69 ųChemAxon
Number of Rings1ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleYesChemAxon
Spectra
Spectra
Biological Properties
Cellular LocationsNot Available
Biospecimen LocationsNot Available
Pathways
Normal Concentrations
Not Available
Abnormal Concentrations
Not Available
HMDB IDHMDB0259335
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDFDB112102
KNApSAcK IDNot Available
Chemspider ID3293501
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound4078684
PDB IDNot Available
ChEBI IDNot Available
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General ReferencesNot Available