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N-acetylglutaminylglutamine

PubChem CID
87288510
Structure
N-acetylglutaminylglutamine_small.png
N-acetylglutaminylglutamine_3D_Structure.png
Molecular Formula
Synonyms
  • N-acetylglutaminylglutamine
  • 69624-04-0
  • (2S)-2-[[(2S)-2-acetamido-5-amino-5-oxopentanoyl]amino]-5-amino-5-oxopentanoic acid
  • SCHEMBL1764514
  • Acetyl-L-glutaminyl-L-glutamine
Molecular Weight
316.31 g/mol
Computed by PubChem 2.1 (PubChem release 2021.05.07)
Dates
  • Create:
    2015-02-12
  • Modify:
    2024-12-06

1 Structures

1.1 2D Structure

Chemical Structure Depiction
N-acetylglutaminylglutamine.png

1.2 3D Conformer

2 Biologic Description

SVG Image
SVG Image
IUPAC Condensed
Ac-Gln-Gln-OH
Sequence
QQ
PLN
[acetyl]-QQ-OH
HELM
PEPTIDE1{[ac].Q.Q}$$$$
IUPAC
N-acetyl-L-glutaminyl-L-glutamine

3 Names and Identifiers

3.1 Computed Descriptors

3.1.1 IUPAC Name

(2S)-2-[[(2S)-2-acetamido-5-amino-5-oxopentanoyl]amino]-5-amino-5-oxopentanoic acid
Computed by LexiChem 2.6.6 (PubChem release 2019.06.18)

3.1.2 InChI

InChI=1S/C12H20N4O6/c1-6(17)15-7(2-4-9(13)18)11(20)16-8(12(21)22)3-5-10(14)19/h7-8H,2-5H2,1H3,(H2,13,18)(H2,14,19)(H,15,17)(H,16,20)(H,21,22)/t7-,8-/m0/s1
Computed by InChI 1.0.5 (PubChem release 2019.06.18)

3.1.3 InChIKey

KKQQDQHEOLWKFV-YUMQZZPRSA-N
Computed by InChI 1.0.5 (PubChem release 2019.06.18)

3.1.4 SMILES

CC(=O)N[C@@H](CCC(=O)N)C(=O)N[C@@H](CCC(=O)N)C(=O)O
Computed by OEChem 2.1.5 (PubChem release 2019.06.18)

3.2 Molecular Formula

C12H20N4O6
Computed by PubChem 2.1 (PubChem release 2019.06.18)

3.3 Other Identifiers

3.3.1 Nikkaji Number

3.3.2 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
316.31 g/mol
Reference
Computed by PubChem 2.1 (PubChem release 2021.05.07)
Property Name
XLogP3
Property Value
-3.2
Reference
Computed by XLogP3 3.0 (PubChem release 2019.06.18)
Property Name
Hydrogen Bond Donor Count
Property Value
5
Reference
Computed by Cactvs 3.4.6.11 (PubChem release 2019.06.18)
Property Name
Hydrogen Bond Acceptor Count
Property Value
6
Reference
Computed by Cactvs 3.4.6.11 (PubChem release 2019.06.18)
Property Name
Rotatable Bond Count
Property Value
10
Reference
Computed by Cactvs 3.4.6.11 (PubChem release 2019.06.18)
Property Name
Exact Mass
Property Value
316.13828437 Da
Reference
Computed by PubChem 2.1 (PubChem release 2021.05.07)
Property Name
Monoisotopic Mass
Property Value
316.13828437 Da
Reference
Computed by PubChem 2.1 (PubChem release 2021.05.07)
Property Name
Topological Polar Surface Area
Property Value
182Ų
Reference
Computed by Cactvs 3.4.6.11 (PubChem release 2019.06.18)
Property Name
Heavy Atom Count
Property Value
22
Reference
Computed by PubChem
Property Name
Formal Charge
Property Value
0
Reference
Computed by PubChem
Property Name
Complexity
Property Value
465
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
2
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 2012.11.26)

6 Chemical Vendors

7 Literature

7.1 Consolidated References

7.2 Springer Nature References

7.3 Chemical Co-Occurrences in Literature

7.4 Chemical-Gene Co-Occurrences in Literature

7.5 Chemical-Disease Co-Occurrences in Literature

8 Patents

8.1 Depositor-Supplied Patent Identifiers

8.2 WIPO PATENTSCOPE

9 Classification

9.1 MolGenie Organic Chemistry Ontology

10 Information Sources

CONTENTS