Glutamine T-butyl ester
PubChem CID
5287779
Structure
Molecular Formula
Synonyms
- GLUTAMINE T-BUTYL ESTER
- tert-butyl L-glutaminate
- L-glutamine t-butyl ester
- tert-butyl (2S)-2,5-diamino-5-oxopentanoate
- 41444-88-6
Molecular Weight
202.25 g/mol
Computed by PubChem 2.2 (PubChem release 2024.11.20)
Dates
- Create:2005-11-29
- Modify:2025-01-11
Description
Glutamine t-butyl ester is an alpha-amino acid ester.
Chemical Structure Depiction
SVG Image
IUPAC Condensed
H-Gln-OtBu
Sequence
Q
IUPAC
L-glutamine tert-butyl ester
tert-butyl (2S)-2,5-diamino-5-oxopentanoate
Computed by Lexichem TK 2.7.0 (PubChem release 2024.11.20)
InChI=1S/C9H18N2O3/c1-9(2,3)14-8(13)6(10)4-5-7(11)12/h6H,4-5,10H2,1-3H3,(H2,11,12)/t6-/m0/s1
Computed by InChI 1.07.0 (PubChem release 2024.11.20)
VVOPSEUXHSUTJS-LURJTMIESA-N
Computed by InChI 1.07.0 (PubChem release 2024.11.20)
CC(C)(C)OC(=O)[C@H](CCC(=O)N)N
Computed by OEChem 2.3.0 (PubChem release 2024.12.12)
C9H18N2O3
Computed by PubChem 2.2 (PubChem release 2024.11.20)
Property Name
Property Value
Reference
Property Name
Molecular Weight
Property Value
202.25 g/mol
Reference
Computed by PubChem 2.2 (PubChem release 2024.11.20)
Property Name
XLogP3-AA
Property Value
-0.6
Reference
Computed by XLogP3 3.0 (PubChem release 2024.11.20)
Property Name
Hydrogen Bond Donor Count
Property Value
2
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2024.11.20)
Property Name
Hydrogen Bond Acceptor Count
Property Value
4
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2024.11.20)
Property Name
Rotatable Bond Count
Property Value
6
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2024.11.20)
Property Name
Exact Mass
Property Value
202.13174244 Da
Reference
Computed by PubChem 2.2 (PubChem release 2024.11.20)
Property Name
Monoisotopic Mass
Property Value
202.13174244 Da
Reference
Computed by PubChem 2.2 (PubChem release 2024.11.20)
Property Name
Topological Polar Surface Area
Property Value
95.4 Ų
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2024.11.20)
Property Name
Heavy Atom Count
Property Value
14
Reference
Computed by PubChem
Property Name
Formal Charge
Property Value
0
Reference
Computed by PubChem
Property Name
Complexity
Property Value
221
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2024.11.20)
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)
Pharmaceuticals -> Listed in ZINC15
S55 | ZINC15PHARMA | Pharmaceuticals from ZINC15 | DOI:10.5281/zenodo.3247749
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 Parent, Connectivity Count
Same Parent, Exact Count
Mixtures, Components, and Neutralized Forms Count
Similar Compounds (2D)
Similar Conformers (3D)
Protein Structures Count
Patents are available for this chemical structure:
https://patentscope.wipo.int/search/en/result.jsf?inchikey=VVOPSEUXHSUTJS-LURJTMIESA-N
- ChEBIGlutamine t-butyl esterhttps://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:191234
- DrugBankLICENSECreative Common's Attribution-NonCommercial 4.0 International License (http://creativecommons.org/licenses/by-nc/4.0/legalcode)https://www.drugbank.ca/legal/terms_of_useGlutamine t-butyl esterhttps://www.drugbank.ca/drugs/DB04636
- Japan Chemical Substance Dictionary (Nikkaji)
- Metabolomics WorkbenchGlutamine t-butyl esterhttps://www.metabolomicsworkbench.org/data/StructureData.php?RegNo=149071
- Nature Chemical Biology
- NORMAN Suspect List ExchangeLICENSEData: CC-BY 4.0; Code (hosted by ECI, LCSB): Artistic-2.0https://creativecommons.org/licenses/by/4.0/Glutamine T-Butyl EsterNORMAN Suspect List Exchange Classificationhttps://www.norman-network.com/nds/SLE/
- Protein Data Bank in Europe (PDBe)
- RCSB Protein Data Bank (RCSB PDB)LICENSEData files contained in the PDB archive (ftp://ftp.wwpdb.org) are free of all copyright restrictions and made fully and freely available for both non-commercial and commercial use. Users of the data should attribute the original authors of that structural data.https://www.rcsb.org/pages/policies
- Springer Nature
- WikidataGlutamine t-butyl esterhttps://www.wikidata.org/wiki/Q27095372
- PubChem
- MolGenieMolGenie Organic Chemistry Ontologyhttps://github.com/MolGenie/ontology/
- PATENTSCOPE (WIPO)SID 403412775https://pubchem.ncbi.nlm.nih.gov/substance/403412775
CONTENTS