An official website of the United States government

Ethyl 2-acetamido-3-(4-hydroxyphenyl)propanoate

PubChem CID
2004
Structure
Ethyl 2-acetamido-3-(4-hydroxyphenyl)propanoate_small.png
Ethyl 2-acetamido-3-(4-hydroxyphenyl)propanoate_3D_Structure.png
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.

1 Structures

1.1 2D Structure

Chemical Structure Depiction
Ethyl 2-acetamido-3-(4-hydroxyphenyl)propanoate.png

1.2 3D Conformer

2 Biologic Description

SVG Image
SVG Image
IUPAC Condensed
Ac-DL-Tyr-OEt
Sequence
Y
IUPAC
N-acetyl-DL-tyrosine ethyl ester

3 Names and Identifiers

3.1 Computed Descriptors

3.1.1 IUPAC Name

ethyl 2-acetamido-3-(4-hydroxyphenyl)propanoate
Computed by Lexichem TK 2.7.0 (PubChem release 2021.10.14)

3.1.2 InChI

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)

3.1.3 InChIKey

SKAWDTAMLOJQNK-UHFFFAOYSA-N
Computed by InChI 1.0.6 (PubChem release 2021.10.14)

3.1.4 SMILES

CCOC(=O)C(CC1=CC=C(C=C1)O)NC(=O)C
Computed by OEChem 2.3.0 (PubChem release 2024.12.12)

3.2 Molecular Formula

C13H17NO4
Computed by PubChem 2.2 (PubChem release 2021.10.14)

3.3 Other Identifiers

3.3.1 CAS

840-97-1

3.3.2 ChEBI ID

3.3.3 ChEMBL ID

3.3.4 DSSTox Substance ID

3.3.5 Nikkaji Number

3.3.6 NSC Number

3.3.7 Wikidata

3.4 Synonyms

3.4.1 Depositor-Supplied Synonyms

4 Chemical and Physical Properties

4.1 Computed Properties

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)

5 Spectral Information

5.1 1D NMR Spectra

1D NMR Spectra

5.1.1 1H NMR Spectra

Instrument Name
Varian A-60
Copyright
Copyright © 2009-2024 John Wiley & Sons, Inc. All Rights Reserved.
Thumbnail
Thumbnail

5.1.2 13C NMR Spectra

Source of Sample
E. Merck AG, Darmstadt, Germany
Copyright
Copyright © 1980, 1981-2024 John Wiley & Sons, Inc. All Rights Reserved.
Thumbnail
Thumbnail

5.2 Mass Spectrometry

5.2.1 GC-MS

1 of 5
View All
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
Thumbnail
2 of 5
View All
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
Thumbnail

5.3 IR Spectra

5.3.1 FTIR Spectra

Technique
KBr WAFER
Source of Sample
E. MERCK AG, DARMSTADT, GERMANY
Copyright
Copyright © 1980, 1981-2024 John Wiley & Sons, Inc. All Rights Reserved.
Thumbnail
Thumbnail

7 Chemical Vendors

8 Literature

8.1 Consolidated References

8.2 Springer Nature References

8.3 Chemical Co-Occurrences in Literature

8.4 Chemical-Gene Co-Occurrences in Literature

8.5 Chemical-Disease Co-Occurrences in Literature

9 Patents

9.1 Depositor-Supplied Patent Identifiers

9.2 WIPO PATENTSCOPE

9.3 Chemical Co-Occurrences in Patents

9.4 Chemical-Disease Co-Occurrences in Patents

9.5 Chemical-Gene Co-Occurrences in Patents

10 Biological Test Results

10.1 BioAssay Results

11 Classification

11.1 ChEBI Ontology

11.2 ChEMBL Target Tree

11.3 EPA DSSTox Classification

11.4 MolGenie Organic Chemistry Ontology

12 Information Sources

  1. ChEBI
    2-acetamido-3-(4-hydroxyphenyl)propanoic acid ethyl ester
    https://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:110178
  2. ChEMBL
    LICENSE
    Access 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.html
  3. DTP/NCI
    LICENSE
    Unless 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
  4. EPA DSSTox
    CompTox Chemicals Dashboard Chemical Lists
    https://comptox.epa.gov/dashboard/chemical-lists/
  5. Japan Chemical Substance Dictionary (Nikkaji)
  6. NIST Mass Spectrometry Data Center
    LICENSE
    Data covered by the Standard Reference Data Act of 1968 as amended.
    https://www.nist.gov/srd/public-law
    L-Tyrosine, N-acetyl-, ethyl ester
    http://www.nist.gov/srd/nist1a.cfm
  7. SpectraBase
    2-ACETYLAMINO-3-(4-HYDROXY-PHENYL)PROPIONIC ACID, ETHYL ESTER
    https://spectrabase.com/spectrum/KCyAOwhLkB3
    L-Tyrosine, N-acetyl-, ethyl ester
    https://spectrabase.com/spectrum/1bswEQNsdpT
    L-N-ACETYLTYROSINE, ETHYL ESTER
    https://spectrabase.com/spectrum/E00LjFp5PvU
    1-N-acetyltyrosine, ethyl ester
    https://spectrabase.com/spectrum/fGWzE2wxAT
    L-N-ACETYLTYROSINE, ETHYL ESTER
    https://spectrabase.com/spectrum/8mneAAgpVh0
  8. NMRShiftDB
  9. Springer Nature
  10. Wikidata
    2-acetamido-3-(4-hydroxyphenyl)propanoic acid ethyl ester
    https://www.wikidata.org/wiki/Q27189558
  11. PubChem
  12. MolGenie
    MolGenie Organic Chemistry Ontology
    https://github.com/MolGenie/ontology/
  13. PATENTSCOPE (WIPO)
CONTENTS