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Asparaginyl-Lysine

PubChem CID
21451266
Structure
Asparaginyl-Lysine_small.png
Asparaginyl-Lysine_3D_Structure.png
Molecular Formula
Synonyms
  • Asparaginyl-Lysine
  • Asn-Lys
  • asparagyllysine
  • Asparaginyllysine
  • NK dipeptide
Molecular Weight
260.29 g/mol
Computed by PubChem 2.1 (PubChem release 2021.05.07)
Dates
  • Create:
    2007-12-05
  • Modify:
    2025-01-11
Description
Asparaginyl-Lysine is a dipeptide.

1 Structures

1.1 2D Structure

Chemical Structure Depiction
Asparaginyl-Lysine.png

1.2 3D Conformer

2 Biologic Description

SVG Image
SVG Image
IUPAC Condensed
H-DL-Asn-DL-Lys-OH
Sequence
NK
PLN
H-NK-OH
HELM
PEPTIDE1{(N,[dN]).(K,[dK])}$$$$V2.0
IUPAC
DL-asparagyl-DL-lysine

3 Names and Identifiers

3.1 Computed Descriptors

3.1.1 IUPAC Name

6-amino-2-[(2,4-diamino-4-oxobutanoyl)amino]hexanoic acid
Computed by LexiChem 2.6.6 (PubChem release 2019.06.18)

3.1.2 InChI

InChI=1S/C10H20N4O4/c11-4-2-1-3-7(10(17)18)14-9(16)6(12)5-8(13)15/h6-7H,1-5,11-12H2,(H2,13,15)(H,14,16)(H,17,18)
Computed by InChI 1.0.5 (PubChem release 2019.06.18)

3.1.3 InChIKey

QJMCHPGWFZZRID-UHFFFAOYSA-N
Computed by InChI 1.0.5 (PubChem release 2019.06.18)

3.1.4 SMILES

C(CCN)CC(C(=O)O)NC(=O)C(CC(=O)N)N
Computed by OEChem 2.3.0 (PubChem release 2024.12.12)

3.2 Molecular Formula

C10H20N4O4
Computed by PubChem 2.1 (PubChem release 2019.06.18)

3.3 Other Identifiers

3.3.1 ChEBI ID

3.3.2 HMDB ID

3.3.3 Metabolomics Workbench ID

3.4 Synonyms

3.4.1 Depositor-Supplied Synonyms

4 Chemical and Physical Properties

4.1 Computed Properties

Property Name
Molecular Weight
Property Value
260.29 g/mol
Reference
Computed by PubChem 2.1 (PubChem release 2021.05.07)
Property Name
XLogP3-AA
Property Value
-5
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
9
Reference
Computed by Cactvs 3.4.6.11 (PubChem release 2019.06.18)
Property Name
Exact Mass
Property Value
260.14845513 Da
Reference
Computed by PubChem 2.1 (PubChem release 2021.05.07)
Property Name
Monoisotopic Mass
Property Value
260.14845513 Da
Reference
Computed by PubChem 2.1 (PubChem release 2021.05.07)
Property Name
Topological Polar Surface Area
Property Value
162 Ų
Reference
Computed by Cactvs 3.4.6.11 (PubChem release 2019.06.18)
Property Name
Heavy Atom Count
Property Value
18
Reference
Computed by PubChem
Property Name
Formal Charge
Property Value
0
Reference
Computed by PubChem
Property Name
Complexity
Property Value
308
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
0
Reference
Computed by PubChem
Property Name
Undefined Atom Stereocenter Count
Property Value
2
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 2019.01.04)

4.2 Experimental Properties

4.2.1 Physical Description

Solid

4.2.2 LogP

-5.08
Extrapolated

5 Spectral Information

5.1 Mass Spectrometry

5.1.1 MS-MS

NIST Number
1087587
Instrument Type
IT/ion trap
Collision Energy
0
Spectrum Type
MS2
Precursor Type
[M+H]+
Precursor m/z
261.1557
Total Peaks
40
m/z Top Peak
233.1
m/z 2nd Highest
244.1
m/z 3rd Highest
120
Thumbnail
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5.1.2 Other MS

1 of 2
MS Category
Experimental
MS Type
Other
MS Level
MS2
Precursor Type
[M+H]+
Precursor m/z
261.1557316
Ionization Mode
positive
Retention Time
2.478733333333
Top 5 Peaks

129.10296642440136 0.34

84.08169642440134 0.27

209.09236642440135 0.12

130.08605642440136 0.08

147.11483642440137 0.06

Thumbnail
Thumbnail
2 of 2
MS Category
Experimental
MS Type
Other
MS Level
MS2
Precursor Type
[M-H]-
Precursor m/z
259.1411787
Ionization Mode
negative
Retention Time
2.487733333333
Top 5 Peaks

41.998799473065134 0.34

145.09630747306514 0.21

98.02326347306513 0.08

58.02907347306513 0.07

113.03476847306513 0.06

Thumbnail
Thumbnail

7 Chemical Vendors

8 Food Additives and Ingredients

8.1 Associated Foods

9 Literature

9.1 Consolidated References

9.2 Chemical Co-Occurrences in Literature

9.3 Chemical-Gene Co-Occurrences in Literature

9.4 Chemical-Disease Co-Occurrences in Literature

10 Patents

10.1 Depositor-Supplied Patent Identifiers

10.2 Chemical Co-Occurrences in Patents

10.3 Chemical-Disease Co-Occurrences in Patents

10.4 Chemical-Gene Co-Occurrences in Patents

11 Classification

11.1 ChEBI Ontology

11.2 MolGenie Organic Chemistry Ontology

12 Information Sources

  1. ChEBI
  2. FooDB
    LICENSE
    FooDB is offered to the public as a freely available resource. Use and re-distribution of the data, in whole or in part, for commercial purposes requires explicit permission of the authors and explicit acknowledgment of the source material (FooDB) and the original publication.
    https://foodb.ca/about
  3. Human Metabolome Database (HMDB)
    LICENSE
    HMDB is offered to the public as a freely available resource. Use and re-distribution of the data, in whole or in part, for commercial purposes requires explicit permission of the authors and explicit acknowledgment of the source material (HMDB) and the original publication (see the HMDB citing page). We ask that users who download significant portions of the database cite the HMDB paper in any resulting publications.
    http://www.hmdb.ca/citing
  4. MassBank of North America (MoNA)
    LICENSE
    The content of the MoNA database is licensed under CC BY 4.0.
    https://mona.fiehnlab.ucdavis.edu/documentation/license
  5. Metabolomics Workbench
  6. NIST Mass Spectrometry Data Center
    LICENSE
    Data covered by the Standard Reference Data Act of 1968 as amended.
    https://www.nist.gov/srd/public-law
  7. PubChem
  8. MolGenie
    MolGenie Organic Chemistry Ontology
    https://github.com/MolGenie/ontology/
CONTENTS