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bis[(5R)-5-amino-4,8-dioxo-1,3,2-dioxalumocan-2-yl] (2S)-2-aminopentanedioate

PubChem CID
129773928
Structure
bis[(5R)-5-amino-4,8-dioxo-1,3,2-dioxalumocan-2-yl] (2S)-2-aminopentanedioate_small.png
Molecular Formula
Synonyms
aluminum l-glutamate
Molecular Weight
489.30 g/mol
Computed by PubChem 2.1 (PubChem release 2021.05.07)
Dates
  • Create:
    2017-09-13
  • Modify:
    2025-01-11
Description
A non-essential amino acid naturally occurring in the L-form. Glutamic acid is the most common excitatory neurotransmitter in the CENTRAL NERVOUS SYSTEM.

1 Structures

1.1 2D Structure

Chemical Structure Depiction
bis[(5R)-5-amino-4,8-dioxo-1,3,2-dioxalumocan-2-yl] (2S)-2-aminopentanedioate.png

1.2 3D Status

Conformer generation is disallowed since MMFF94s unsupported element

2 Names and Identifiers

2.1 Computed Descriptors

2.1.1 IUPAC Name

bis[(5R)-5-amino-4,8-dioxo-1,3,2-dioxalumocan-2-yl] (2S)-2-aminopentanedioate
Computed by LexiChem 2.6.6 (PubChem release 2019.06.18)

2.1.2 InChI

InChI=1S/3C5H9NO4.2Al/c3*6-3(5(9)10)1-2-4(7)8;;/h3*3H,1-2,6H2,(H,7,8)(H,9,10);;/q;;;2*+3/p-6/t3*3-;;/m110../s1
Computed by InChI 1.0.5 (PubChem release 2019.06.18)

2.1.3 InChIKey

JGUXSUJNBHSZSR-RKDFOFCDSA-H
Computed by InChI 1.0.5 (PubChem release 2019.06.18)

2.1.4 SMILES

C1CC(=O)O[Al](OC(=O)[C@@H]1N)OC(=O)CC[C@@H](C(=O)O[Al]2OC(=O)CC[C@H](C(=O)O2)N)N
Computed by OEChem 2.3.0 (PubChem release 2024.12.12)

2.2 Molecular Formula

C15H21Al2N3O12
Computed by PubChem 2.1 (PubChem release 2019.06.18)

2.3 Synonyms

2.3.1 MeSH Entry Terms

  • Aluminum L Glutamate
  • Aluminum L-Glutamate
  • D Glutamate
  • D-Glutamate
  • Glutamate
  • Glutamate, Potassium
  • Glutamic Acid
  • Glutamic Acid, (D)-Isomer
  • L Glutamate
  • L Glutamic Acid
  • L-Glutamate
  • L-Glutamate, Aluminum
  • L-Glutamic Acid
  • Potassium Glutamate

2.3.2 Depositor-Supplied Synonyms

3 Chemical and Physical Properties

3.1 Computed Properties

Property Name
Molecular Weight
Property Value
489.30 g/mol
Reference
Computed by PubChem 2.1 (PubChem release 2021.05.07)
Property Name
Hydrogen Bond Donor Count
Property Value
3
Reference
Computed by Cactvs 3.4.6.11 (PubChem release 2019.06.18)
Property Name
Hydrogen Bond Acceptor Count
Property Value
15
Reference
Computed by Cactvs 3.4.6.11 (PubChem release 2019.06.18)
Property Name
Rotatable Bond Count
Property Value
8
Reference
Computed by Cactvs 3.4.6.11 (PubChem release 2019.06.18)
Property Name
Exact Mass
Property Value
489.075600 Da
Reference
Computed by PubChem 2.1 (PubChem release 2021.05.07)
Property Name
Monoisotopic Mass
Property Value
489.075600 Da
Reference
Computed by PubChem 2.1 (PubChem release 2021.05.07)
Property Name
Topological Polar Surface Area
Property Value
236 Ų
Reference
Computed by Cactvs 3.4.6.11 (PubChem release 2019.06.18)
Property Name
Heavy Atom Count
Property Value
32
Reference
Computed by PubChem
Property Name
Formal Charge
Property Value
0
Reference
Computed by PubChem
Property Name
Complexity
Property Value
781
Reference
Computed by Cactvs 3.4.6.11 (PubChem release 2019.06.18)
Property Name
Isotope Atom Count
Property Value
0
Reference
Computed by PubChem
Property Name
Defined Atom Stereocenter Count
Property Value
3
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 2016.09.28)

5 Literature

5.1 Consolidated References

5.2 NLM Curated PubMed Citations

5.3 Springer Nature References

5.4 Chemical Co-Occurrences in Literature

5.5 Chemical-Disease Co-Occurrences in Literature

6 Patents

6.1 WIPO PATENTSCOPE

7 Classification

7.1 MeSH Tree

8 Information Sources

  1. Springer Nature
  2. Medical Subject Headings (MeSH)
    LICENSE
    Works 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.html
  3. PubChem
  4. PATENTSCOPE (WIPO)
CONTENTS