N-acetyltryptophan methyl ester
PubChem CID
102337
Structure
Molecular Formula
Synonyms
- 2824-57-9
- Methyl N-acetyl-L-tryptophanate
- AC-TRP-OME
- L-Tryptophan, N-acetyl-, methyl ester
- Methyl acetyltryptophanate
Molecular Weight
260.29 g/mol
Computed by PubChem 2.2 (PubChem release 2021.10.14)
Dates
- Create:2005-06-01
- Modify:2025-01-18
Chemical Structure Depiction
SVG Image
IUPAC Condensed
Ac-Trp-OMe
Sequence
W
IUPAC
N-acetyl-L-tryptophan methyl ester
methyl (2S)-2-acetamido-3-(1H-indol-3-yl)propanoate
Computed by Lexichem TK 2.7.0 (PubChem release 2021.10.14)
InChI=1S/C14H16N2O3/c1-9(17)16-13(14(18)19-2)7-10-8-15-12-6-4-3-5-11(10)12/h3-6,8,13,15H,7H2,1-2H3,(H,16,17)/t13-/m0/s1
Computed by InChI 1.0.6 (PubChem release 2021.10.14)
XZECNVJPYDPBAM-ZDUSSCGKSA-N
Computed by InChI 1.0.6 (PubChem release 2021.10.14)
CC(=O)N[C@@H](CC1=CNC2=CC=CC=C21)C(=O)OC
Computed by OEChem 2.3.0 (PubChem release 2024.12.12)
C14H16N2O3
Computed by PubChem 2.2 (PubChem release 2021.10.14)
2824-57-9
- methyl acetyltryptophanate
- N-acetyltryptophan methyl ester
- N-acetyltryptophan methyl ester, (D)-isomer
- N-acetyltryptophan methyl ester, (DL)-isomer
- 2824-57-9
- Methyl N-acetyl-L-tryptophanate
- AC-TRP-OME
- L-Tryptophan, N-acetyl-, methyl ester
- Methyl acetyltryptophanate
- Ac-L-Trp-OMe
- N-Acetyl-L-tryptophan methyl ester
- methyl (2S)-2-acetamido-3-(1H-indol-3-yl)propanoate
- N-Acetyltryptophan methyl ester
- UNII-MUP4Y18ZQ5
- Acetyltryptophan methyl ester
- Methyl L-N-acetyltryptophanate
- (S)-Methyl 2-acetamido-3-(1H-indol-3-yl)propanoate
- MUP4Y18ZQ5
- Methyl acetyl-L-tryptophanate
- Tryptophan, N-acetyl-, methyl ester, L-
- N.ALPHA.-ACETYL-L-TRYPTOPHAN METHYL ESTER
- 36060-94-3
- MFCD00022759
- Nalpha-Acetyl-L-tryptophan methyl ester
- SCHEMBL468840
- CHEMBL1276128
- DTXSID70950962
- L-Tryptophan,N-acetyl-,methyl ester
- AKOS016843133
- AS-63456
- CS-0112520
- D97613
- L-Tryptophan, N-acetyl-, methyl ester (9CI)
- J-017014
- Q27284236
- Methyl 2-(acetylamino)-3-(1H-indol-3-yl)propanoate #
- N-alpha-Actetyl-L-tryptophane methyl ester (Ac-L-Trp-OMe)
- Tryptophan, N-acetyl-, methyl ester, L- (6CI,7CI,8CI)
- N-[3-(1H-Indol-3-yl)-1-methoxy-1-oxopropan-2-yl]ethanimidic acid
Property Name
Property Value
Reference
Property Name
Molecular Weight
Property Value
260.29 g/mol
Reference
Computed by PubChem 2.2 (PubChem release 2021.10.14)
Property Name
XLogP3
Property Value
1.4
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
3
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.10.14)
Property Name
Rotatable Bond Count
Property Value
5
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.10.14)
Property Name
Exact Mass
Property Value
260.11609238 Da
Reference
Computed by PubChem 2.2 (PubChem release 2021.10.14)
Property Name
Monoisotopic Mass
Property Value
260.11609238 Da
Reference
Computed by PubChem 2.2 (PubChem release 2021.10.14)
Property Name
Topological Polar Surface Area
Property Value
71.2 Ų
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.10.14)
Property Name
Heavy Atom Count
Property Value
19
Reference
Computed by PubChem
Property Name
Formal Charge
Property Value
0
Reference
Computed by PubChem
Property Name
Complexity
Property Value
346
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=XZECNVJPYDPBAM-ZDUSSCGKSA-N
- 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.html
- ChemIDplusN-Acetyltryptophan methyl esterhttps://pubchem.ncbi.nlm.nih.gov/substance/?source=chemidplus&sourceid=0002824579ChemIDplus Chemical Information Classificationhttps://pubchem.ncbi.nlm.nih.gov/source/ChemIDplus
- EPA DSSToxN-[3-(1H-Indol-3-yl)-1-methoxy-1-oxopropan-2-yl]ethanimidic acidhttps://comptox.epa.gov/dashboard/DTXSID70950962CompTox 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-L-TRYPTOPHAN METHYL ESTERhttps://gsrs.ncats.nih.gov/ginas/app/beta/substances/MUP4Y18ZQ5
- 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-Tryptophan, N-acetyl-, methyl esterhttp://www.nist.gov/srd/nist1a.cfm
- SpectraBase(2S)-2-acetamido-3-(1H-indol-3-yl)propanoic acid methyl esterhttps://spectrabase.com/spectrum/18531VQPGUF(2S)-2-acetamido-3-(1H-indol-3-yl)propanoic acid methyl esterhttps://spectrabase.com/spectrum/I0aZbHe5DjRMETHYL-N-ACETYL-TRYPTOPHANEhttps://spectrabase.com/spectrum/FvQZmGz8AuCN-ACETYL-TRYPTOPHAN-METHYLESTERhttps://spectrabase.com/spectrum/kVbeDdHlVI
- Springer Nature
- Thieme ChemistryLICENSEThe Thieme Chemistry contribution within PubChem is provided under a CC-BY-NC-ND 4.0 license, unless otherwise stated.https://creativecommons.org/licenses/by-nc-nd/4.0/
- WikidataN-acetyl-L-tryptophan methyl esterhttps://www.wikidata.org/wiki/Q27284236
- 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-acetyltryptophan methyl esterhttps://www.ncbi.nlm.nih.gov/mesh/67029614
- MolGenieMolGenie Organic Chemistry Ontologyhttps://github.com/MolGenie/ontology/
- PATENTSCOPE (WIPO)SID 388673212https://pubchem.ncbi.nlm.nih.gov/substance/388673212
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