Ethyl 2-acetamido-3-(4-hydroxyphenyl)propanoate
PubChem CID
2004
Structure
Molecular Formula
Synonyms
- ethyl N-acetyltyrosinate
- ACETYL TYROSINE ETHYL ESTER
- ethyl 2-acetamido-3-(4-hydroxyphenyl)propanoate
- Ac-Tyr-OEt
- acetyltyrosine ethyl ester
Molecular Weight
251.28 g/mol
Computed by PubChem 2.2 (PubChem release 2021.10.14)
Dates
- Create:2005-03-25
- Modify:2025-01-25
Description
2-acetamido-3-(4-hydroxyphenyl)propanoic acid ethyl ester is a tyrosine derivative.
Chemical Structure Depiction
SVG Image
IUPAC Condensed
Ac-DL-Tyr-OEt
Sequence
Y
IUPAC
N-acetyl-DL-tyrosine ethyl ester
ethyl 2-acetamido-3-(4-hydroxyphenyl)propanoate
Computed by Lexichem TK 2.7.0 (PubChem release 2021.10.14)
InChI=1S/C13H17NO4/c1-3-18-13(17)12(14-9(2)15)8-10-4-6-11(16)7-5-10/h4-7,12,16H,3,8H2,1-2H3,(H,14,15)
Computed by InChI 1.0.6 (PubChem release 2021.10.14)
SKAWDTAMLOJQNK-UHFFFAOYSA-N
Computed by InChI 1.0.6 (PubChem release 2021.10.14)
CCOC(=O)C(CC1=CC=C(C=C1)O)NC(=O)C
Computed by OEChem 2.3.0 (PubChem release 2024.12.12)
C13H17NO4
Computed by PubChem 2.2 (PubChem release 2021.10.14)
840-97-1
- ethyl N-acetyltyrosinate
- ACETYL TYROSINE ETHYL ESTER
- ethyl 2-acetamido-3-(4-hydroxyphenyl)propanoate
- Ac-Tyr-OEt
- acetyltyrosine ethyl ester
- Ethyl acetyltyrosine
- Ethyl acetyltyrosinate
- N-Acetyltyrosine ethyl ester
- Acetyl-L-tyrosine ethyl ester
- N-Acetyl-L-tyrosyl ethyl ester
- 30697-69-9
- Ethyl (2S)-2-(acetylamino)-3-(4-hydroxyphenyl)propanoate
- NSC 64725
- NSC 87506
- Tyrosine, N-acetyl-, ethyl ester, L-
- Spectrum_000396
- Spectrum2_001345
- Spectrum3_001394
- Spectrum4_000107
- Spectrum5_001342
- N-acetyl-l-tyr ethyl ester
- NCIOpen2_003135
- BSPBio_003008
- CBDivE_014491
- KBioGR_000434
- KBioSS_000876
- DivK1c_000250
- SCHEMBL468858
- SPECTRUM1500695
- SPBio_001529
- CHEMBL1354672
- HMS500M12
- KBio1_000250
- KBio2_000876
- KBio2_003444
- KBio2_006012
- KBio3_002228
- SKAWDTAMLOJQNK-UHFFFAOYSA-
- DTXSID90862437
- CHEBI:110178
- NINDS_000250
- SKAWDTAMLOJQNK-UHFFFAOYSA-N
- HMS1921E08
- NSC64725
- NSC87506
- CCG-39283
- NSC-64725
- NSC-87506
- STK048746
- AKOS000491736
- AKOS016352351
- IDI1_000250
- NCGC00094836-01
- NCGC00094836-02
- NCGC00094836-03
- EN300-717785
- ethyl2-acetamido-3-(4-hydroxyphenyl)propanoate
- BRD-A55063801-001-02-6
- Q27189558
- Z57205547
- 2-acetamido-3-(4-hydroxyphenyl)propanoic acid ethyl ester
- InChI=1/C13H17NO4/c1-3-18-13(17)12(14-9(2)15)8-10-4-6-11(16)7-5-10/h4-7,12,16H,3,8H2,1-2H3,(H,14,15)
Property Name
Property Value
Reference
Property Name
Molecular Weight
Property Value
251.28 g/mol
Reference
Computed by PubChem 2.2 (PubChem release 2021.10.14)
Property Name
XLogP3
Property Value
0.7
Reference
Computed by XLogP3 3.0 (PubChem release 2021.10.14)
Property Name
Hydrogen Bond Donor Count
Property Value
2
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.10.14)
Property Name
Hydrogen Bond Acceptor Count
Property Value
4
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.10.14)
Property Name
Rotatable Bond Count
Property Value
6
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.10.14)
Property Name
Exact Mass
Property Value
251.11575802 Da
Reference
Computed by PubChem 2.2 (PubChem release 2021.10.14)
Property Name
Monoisotopic Mass
Property Value
251.11575802 Da
Reference
Computed by PubChem 2.2 (PubChem release 2021.10.14)
Property Name
Topological Polar Surface Area
Property Value
75.6 Ų
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.10.14)
Property Name
Heavy Atom Count
Property Value
18
Reference
Computed by PubChem
Property Name
Formal Charge
Property Value
0
Reference
Computed by PubChem
Property Name
Complexity
Property Value
285
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.10.14)
Property Name
Isotope Atom Count
Property Value
0
Reference
Computed by PubChem
Property Name
Defined Atom Stereocenter Count
Property Value
0
Reference
Computed by PubChem
Property Name
Undefined Atom Stereocenter Count
Property Value
1
Reference
Computed by PubChem
Property Name
Defined Bond Stereocenter Count
Property Value
0
Reference
Computed by PubChem
Property Name
Undefined Bond Stereocenter Count
Property Value
0
Reference
Computed by PubChem
Property Name
Covalently-Bonded Unit Count
Property Value
1
Reference
Computed by PubChem
Property Name
Compound Is Canonicalized
Property Value
Yes
Reference
Computed by PubChem (release 2021.10.14)
1D NMR Spectra
NIST Number
220816
Library
Main library
Total Peaks
103
m/z Top Peak
192
m/z 2nd Highest
107
m/z 3rd Highest
43
Thumbnail
NIST Number
126530
Library
Replicate library
Total Peaks
80
m/z Top Peak
192
m/z 2nd Highest
107
m/z 3rd Highest
43
Thumbnail
Follow these links to do a live 2D search or do a live 3D search for this compound, sorted by annotation score. This section is deprecated (see here for details), but these live search links provide equivalent functionality to the table that was previously shown here.
Same Connectivity Count
Same Isotope Count
Same Parent, Connectivity Count
Same Parent, Isotope Count
Same Parent, Exact Count
Mixtures, Components, and Neutralized Forms Count
Similar Compounds (2D)
Similar Conformers (3D)
Patents are available for this chemical structure:
https://patentscope.wipo.int/search/en/result.jsf?inchikey=SKAWDTAMLOJQNK-UHFFFAOYSA-N
- ChEBI2-acetamido-3-(4-hydroxyphenyl)propanoic acid ethyl esterhttps://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:110178
- ChEMBLLICENSEAccess to the web interface of ChEMBL is made under the EBI's Terms of Use (http://www.ebi.ac.uk/Information/termsofuse.html). The ChEMBL data is made available on a Creative Commons Attribution-Share Alike 3.0 Unported License (http://creativecommons.org/licenses/by-sa/3.0/).http://www.ebi.ac.uk/Information/termsofuse.htmlChEMBL Protein Target Treehttps://www.ebi.ac.uk/chembl/g/#browse/targets
- DTP/NCILICENSEUnless otherwise indicated, all text within NCI products is free of copyright and may be reused without our permission. Credit the National Cancer Institute as the source.https://www.cancer.gov/policies/copyright-reuse
- EPA DSSToxEthyl N-acetyltyrosinatehttps://comptox.epa.gov/dashboard/DTXSID90862437CompTox Chemicals Dashboard Chemical Listshttps://comptox.epa.gov/dashboard/chemical-lists/
- Japan Chemical Substance Dictionary (Nikkaji)
- NIST Mass Spectrometry Data CenterLICENSEData covered by the Standard Reference Data Act of 1968 as amended.https://www.nist.gov/srd/public-lawL-Tyrosine, N-acetyl-, ethyl esterhttp://www.nist.gov/srd/nist1a.cfm
- SpectraBase2-ACETYLAMINO-3-(4-HYDROXY-PHENYL)PROPIONIC ACID, ETHYL ESTERhttps://spectrabase.com/spectrum/KCyAOwhLkB3L-Tyrosine, N-acetyl-, ethyl esterhttps://spectrabase.com/spectrum/1bswEQNsdpTL-N-ACETYLTYROSINE, ETHYL ESTERhttps://spectrabase.com/spectrum/E00LjFp5PvU1-N-acetyltyrosine, ethyl esterhttps://spectrabase.com/spectrum/fGWzE2wxATL-N-ACETYLTYROSINE, ETHYL ESTERhttps://spectrabase.com/spectrum/8mneAAgpVh0
- NMRShiftDB
- Springer Nature
- Wikidata2-acetamido-3-(4-hydroxyphenyl)propanoic acid ethyl esterhttps://www.wikidata.org/wiki/Q27189558
- PubChem
- MolGenieMolGenie Organic Chemistry Ontologyhttps://github.com/MolGenie/ontology/
- PATENTSCOPE (WIPO)SID 389693865https://pubchem.ncbi.nlm.nih.gov/substance/389693865
CONTENTS