Record Information
Version1.0
Creation date2011-09-21 00:11:34 UTC
Update date2015-10-09 22:30:38 UTC
Primary IDFDB022288
Secondary Accession NumbersNot Available
Chemical Information
FooDB NameN-Acetyl-L-tyrosine
DescriptionAcetyltyrosine is a side chain reaction of tyrosine. It converts to tyrosine and then can be used in neurotransmitter treatment as a precursor of cathecholamine (http://www.neuroassist.com/). [HMDB]
CAS Number537-55-3
Structure
Thumb
Synonyms
SynonymSource
(2S)-2-Acetylamino-3-(4-hydroxyphenyl)propanoatehmdb
(2S)-2-Acetylamino-3-(4-hydroxyphenyl)propanoic acidhmdb
L-N-acetyl-Tyrosinehmdb
L-N-Acetyltyrosinehmdb
N-acetyl-4-hydroxyphenylalaninehmdb
N-Acetyl-L-tyrosinehmdb
N-Acetyl-tyrosinehmdb
N-Acetyltyrosinehmdb
Predicted Properties
PropertyValueSource
Water Solubility2.51 g/LALOGPS
logP1.03ALOGPS
logP0.59ChemAxon
logS-1.9ALOGPS
pKa (Strongest Acidic)3.67ChemAxon
pKa (Strongest Basic)-2ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count4ChemAxon
Hydrogen Donor Count3ChemAxon
Polar Surface Area86.63 ŲChemAxon
Rotatable Bond Count4ChemAxon
Refractivity56.54 m³·mol⁻¹ChemAxon
Polarizability22.25 ųChemAxon
Number of Rings1ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleYesChemAxon
Chemical FormulaC11H13NO4
IUPAC name(2S)-2-acetamido-3-(4-hydroxyphenyl)propanoic acid
InChI IdentifierInChI=1S/C11H13NO4/c1-7(13)12-10(11(15)16)6-8-2-4-9(14)5-3-8/h2-5,10,14H,6H2,1H3,(H,12,13)(H,15,16)/t10-/m0/s1
InChI KeyInChIKey=CAHKINHBCWCHCF-JTQLQIEISA-N
Isomeric SMILES[H]OC(=O)[C@@]([H])(N([H])C(=O)C([H])([H])[H])C([H])([H])C1=C([H])C([H])=C(O[H])C([H])=C1[H]
Average Molecular Weight223
Monoisotopic Molecular Weight223
Classification
DescriptionThis compound belongs to the class of organic compounds known as tyrosine and derivatives. These are compounds containing tyrosine or a derivative thereof resulting from reaction of tyrosine 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 ParentTyrosine and derivatives
Alternative Parents
Substituents
  • Tyrosine or derivatives
  • Phenylalanine or derivatives
  • N-acyl-alpha-amino acid
  • N-acyl-alpha amino acid or derivatives
  • N-acyl-l-alpha-amino acid
  • 3-phenylpropanoic-acid
  • Amphetamine or derivatives
  • 1-hydroxy-2-unsubstituted benzenoid
  • Phenol
  • Monocyclic benzene moiety
  • Benzenoid
  • Acetamide
  • Carboxamide group
  • Secondary carboxylic acid amide
  • Monocarboxylic acid or derivatives
  • Carboxylic acid
  • Organooxygen compound
  • Organonitrogen compound
  • Hydrocarbon derivative
  • Organic nitrogen compound
  • Organic oxide
  • Carbonyl group
  • Organopnictogen compound
  • Organic oxygen compound
  • Aromatic homomonocyclic compound
Molecular FrameworkAromatic homomonocyclic compounds
External Descriptors
Physico-Chemical Properties - Experimental
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
Spectrum TypeDescriptionSplash Key
GC-MSGC-MS Spectrum - GC-MS (3 TMS)splash10-02t9-1790000000-9484167b29dc57768b67View in MoNA
GC-MSGC-MS Spectrum - GC-MS (2 TMS)splash10-004i-1921000000-91d4d68bb345a8a8a747View in MoNA
GC-MSGC-MS Spectrum - GC-MS (Non-derivatized)splash10-02t9-1790000000-9484167b29dc57768b67View in MoNA
GC-MSGC-MS Spectrum - GC-MS (Non-derivatized)splash10-004i-1921000000-91d4d68bb345a8a8a747View in MoNA
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positivesplash10-052f-9810000000-1b2e358b53063de15d83View in MoNA
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (2 TMS) - 70eV, Positivesplash10-0uml-9574000000-9aeba0b3dc5069db4126View in MoNA
LC-MS/MSLC-MS/MS Spectrum - Quattro_QQQ 10V, Positive (Annotated)splash10-0059-0900000000-1a298550f3c63022066cView in MoNA
LC-MS/MSLC-MS/MS Spectrum - Quattro_QQQ 25V, Positive (Annotated)splash10-000i-1900000000-489314daf5773f9fa91eView in MoNA
LC-MS/MSLC-MS/MS Spectrum - Quattro_QQQ 40V, Positive (Annotated)splash10-0006-9300000000-3a02844e3f23883a2818View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-05gi-0960000000-521b33c688de6d5af3c6View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0540-0910000000-11b06e8237181862ad09View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0a4i-4900000000-0ed4f6b83b0e699609daView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-00di-1690000000-1c3495d31ad780bf247cView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-05ir-4920000000-04fd94657e89950888efView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-052f-9400000000-a5cd6e5756fee449095eView in MoNA
1D NMR1H NMR SpectrumNot AvailableView in JSpectraViewer
2D NMR[1H,13C] 2D NMR SpectrumNot AvailableView in JSpectraViewer
ChemSpider ID61606
ChEMBL IDCHEMBL65543
KEGG Compound IDC01657
Pubchem Compound ID68310
Pubchem Substance IDNot Available
ChEBI ID28828
Phenol-Explorer IDNot Available
DrugBank IDNot Available
HMDB IDHMDB00866
CRC / DFC (Dictionary of Food Compounds) IDNot Available
EAFUS IDNot Available
Dr. Duke IDNot Available
BIGG IDNot Available
KNApSAcK IDNot Available
HET ID3NF
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
Enzymes
NameGene NameUniProt ID
Glycine N-acyltransferaseGLYATQ6IB77
Glycine N-acyltransferase-like protein 1GLYATL1Q969I3
Glycine N-acyltransferase-like protein 2GLYATL2Q8WU03
PathwaysNot Available
MetabolismNot Available
BiosynthesisNot Available
Organoleptic Properties
FlavoursNot Available
Files
MSDSshow
References
Synthesis ReferenceNot Available
General ReferenceNot Available
Content Reference