N-Acetyl-S-(2-hydroxyethyl)-L-cysteine
PubChem CID
108009
Structure
Molecular Formula
Synonyms
- N-Acetyl-S-(2-hydroxyethyl)-L-cysteine
- 15060-26-1
- (2R)-2-acetamido-3-(2-hydroxyethylsulfanyl)propanoic acid
- 2-Hydroxyethylmercapturic acid
- L-Cysteine, N-acetyl-S-(2-hydroxyethyl)-
Molecular Weight
207.25 g/mol
Computed by PubChem 2.2 (PubChem release 2021.10.14)
Dates
- Create:2005-07-19
- Modify:2024-12-28
Description
S-(2-Hydroxyethyl)-N-acetyl-L-cysteine is a N-acyl-amino acid.
N-Acetyl-S-(2-Hydroxyethyl)Cysteine is a modified form of acetylcysteine that is a metabolite of ethylene oxide and may be found in the urine of smokers.
Chemical Structure Depiction
SVG Image
IUPAC Condensed
Ac-Cys(EtOH)(EtOH)-OH
Sequence
X
HELM
PEPTIDE1{[ac].[*N[C@@H](CSCCO)C(=O)O |$_R1;;;;;;;;;;$|]}$$$$
(2R)-2-acetamido-3-(2-hydroxyethylsulfanyl)propanoic acid
Computed by Lexichem TK 2.7.0 (PubChem release 2021.10.14)
InChI=1S/C7H13NO4S/c1-5(10)8-6(7(11)12)4-13-3-2-9/h6,9H,2-4H2,1H3,(H,8,10)(H,11,12)/t6-/m0/s1
Computed by InChI 1.0.6 (PubChem release 2021.10.14)
NAYOYSKSFGMFOB-LURJTMIESA-N
Computed by InChI 1.0.6 (PubChem release 2021.10.14)
CC(=O)N[C@@H](CSCCO)C(=O)O
Computed by OEChem 2.3.0 (PubChem release 2021.10.14)
C7H13NO4S
Computed by PubChem 2.2 (PubChem release 2021.10.14)
- 2-hydroxyethylmercapturic acid
- N-acetyl-S-(2-hydroxyethyl)cysteine
- N-acetyl-S-(2-hydroxyethyl)cysteine, (L)-isomer
- N-acetyl-S-2-hydroxyethyl-L-cysteine
- S-(beta-hydroxyethyl)mercapturic acid
- N-Acetyl-S-(2-hydroxyethyl)-L-cysteine
- 15060-26-1
- (2R)-2-acetamido-3-(2-hydroxyethylsulfanyl)propanoic acid
- 2-Hydroxyethylmercapturic acid
- L-Cysteine, N-acetyl-S-(2-hydroxyethyl)-
- N-Acetyl-S-(2-hydroxyethyl)cysteine
- N-Acetyl-S-2-hydroxyethyl-L-cysteine
- 19179-72-7
- 5125C7A0EK
- (R)-2-Acetamido-3-((2-hydroxyethyl)thio)propanoic acid
- S-(2-Hydroxyethyl)-N-acetyl-L-cysteine
- UNII-5125C7A0EK
- S-(beta-Hydroxyethyl)mercapturic acid
- Cysteine, N-acetyl-S-(2-hydroxyethyl)-
- SCHEMBL15794762
- CHEBI:34960
- DTXSID00914077
- n -acetyl-S-(2-hydroxyethyl)-l-cysteine
- N-Acetyl-S- (2-hydroxyethyl)-L-cysteine
- S-(2-HYDROXYETHYL)-N-ACETYLCYSTEINE
- Alanine, N-acetyl-3-((2-hydroxyethyl)thio)-
- S-(.BETA.-HYDROXYETHYL)MERCAPTURIC ACID
- Q27116339
- ALANINE, N-ACETYL-3-((2-HYDROXYETHYL)THIO)-, L-
Property Name
Property Value
Reference
Property Name
Molecular Weight
Property Value
207.25 g/mol
Reference
Computed by PubChem 2.2 (PubChem release 2021.10.14)
Property Name
XLogP3-AA
Property Value
-0.9
Reference
Computed by XLogP3 3.0 (PubChem release 2021.10.14)
Property Name
Hydrogen Bond Donor Count
Property Value
3
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.10.14)
Property Name
Hydrogen Bond Acceptor Count
Property Value
5
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
207.05652907 Da
Reference
Computed by PubChem 2.2 (PubChem release 2021.10.14)
Property Name
Monoisotopic Mass
Property Value
207.05652907 Da
Reference
Computed by PubChem 2.2 (PubChem release 2021.10.14)
Property Name
Topological Polar Surface Area
Property Value
112Ų
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.10.14)
Property Name
Heavy Atom Count
Property Value
13
Reference
Computed by PubChem
Property Name
Formal Charge
Property Value
0
Reference
Computed by PubChem
Property Name
Complexity
Property Value
185
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
1
Reference
Computed by PubChem
Property Name
Undefined Atom Stereocenter Count
Property Value
0
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)
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 Stereo Count
Same Isotope Count
Same Parent, Connectivity Count
Same Parent, Stereo Count
Same Parent, Isotope Count
Same Parent, Exact Count
Mixtures, Components, and Neutralized Forms Count
Similar Compounds (2D)
Similar Conformers (3D)
PubMed Count
Patents are available for this chemical structure:
https://patentscope.wipo.int/search/en/result.jsf?inchikey=NAYOYSKSFGMFOB-LURJTMIESA-N
- CAS Common ChemistryLICENSEThe data from CAS Common Chemistry is provided under a CC-BY-NC 4.0 license, unless otherwise stated.https://creativecommons.org/licenses/by-nc/4.0/N-Acetyl-S-(2-hydroxyethyl)-L-cysteinehttps://commonchemistry.cas.org/detail?cas_rn=15060-26-1
- ChemIDplusN-Acetyl-S-(2-hydroxyethyl)-L-cysteinehttps://pubchem.ncbi.nlm.nih.gov/substance/?source=chemidplus&sourceid=0015060261N-Acetyl-S-(2-hydroxyethyl)cysteinehttps://pubchem.ncbi.nlm.nih.gov/substance/?source=chemidplus&sourceid=0019179727Cysteine, N-acetyl-S-(2-hydroxyethyl)-https://pubchem.ncbi.nlm.nih.gov/substance/?source=chemidplus&sourceid=0097170097ChemIDplus Chemical Information Classificationhttps://pubchem.ncbi.nlm.nih.gov/source/ChemIDplus
- EPA DSSToxN-Acetyl-S-(2-hydroxyethyl)-L-cysteinehttps://comptox.epa.gov/dashboard/DTXSID00914077CompTox Chemicals Dashboard Chemical Listshttps://comptox.epa.gov/dashboard/chemical-lists/
- FDA Global Substance Registration System (GSRS)LICENSEUnless otherwise noted, the contents of the FDA website (www.fda.gov), both text and graphics, are not copyrighted. They are in the public domain and may be republished, reprinted and otherwise used freely by anyone without the need to obtain permission from FDA. Credit to the U.S. Food and Drug Administration as the source is appreciated but not required.https://www.fda.gov/about-fda/about-website/website-policies#linkingN-ACETYL-S-(2-HYDROXYETHYL)-L-CYSTEINEhttps://gsrs.ncats.nih.gov/ginas/app/beta/substances/5125C7A0EK
- ChEBIS-(2-Hydroxyethyl)-N-acetyl-L-cysteinehttps://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:34960
- NCI Thesaurus (NCIt)LICENSEUnless 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-reuseNCI Thesaurushttps://ncit.nci.nih.gov
- Japan Chemical Substance Dictionary (Nikkaji)
- KEGGLICENSEAcademic users may freely use the KEGG website. Non-academic use of KEGG generally requires a commercial licensehttps://www.kegg.jp/kegg/legal.html
- Metabolomics WorkbenchN-Acetyl-S- (2-hydroxyethyl)-L-cysteinehttps://www.metabolomicsworkbench.org/data/StructureData.php?RegNo=74852
- Springer Nature
- WikidataN-acetyl-S-(2-hydroxyethyl)-L-cysteinehttps://www.wikidata.org/wiki/Q27116339
- PubChem
- Medical Subject Headings (MeSH)LICENSEWorks produced by the U.S. government are not subject to copyright protection in the United States. Any such works found on National Library of Medicine (NLM) Web sites may be freely used or reproduced without permission in the U.S.https://www.nlm.nih.gov/copyright.htmlN-acetyl-S-(2-hydroxyethyl)cysteinehttps://www.ncbi.nlm.nih.gov/mesh/67031104
- MolGenieMolGenie Organic Chemistry Ontologyhttps://github.com/MolGenie/ontology/
- PATENTSCOPE (WIPO)SID 396404256https://pubchem.ncbi.nlm.nih.gov/substance/396404256
- NCBI
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