Asparaginyl-Lysine
PubChem CID
21451266
Structure
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.
Chemical Structure Depiction
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
6-amino-2-[(2,4-diamino-4-oxobutanoyl)amino]hexanoic acid
Computed by LexiChem 2.6.6 (PubChem release 2019.06.18)
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)
QJMCHPGWFZZRID-UHFFFAOYSA-N
Computed by InChI 1.0.5 (PubChem release 2019.06.18)
C(CCN)CC(C(=O)O)NC(=O)C(CC(=O)N)N
Computed by OEChem 2.3.0 (PubChem release 2024.12.12)
C10H20N4O4
Computed by PubChem 2.1 (PubChem release 2019.06.18)
Property Name
Property Value
Reference
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)
Solid
-5.08
Extrapolated
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
MoNA ID
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
MoNA ID
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
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Same Connectivity Count
Same Parent, Connectivity Count
Similar Compounds (2D)
Similar Conformers (3D)
Same Count
- ChEBIAsparaginyl-Lysinehttps://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:174429
- FooDBLICENSEFooDB 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/aboutAsparaginyl-Lysinehttps://foodb.ca/compounds/FDB111793
- Human Metabolome Database (HMDB)LICENSEHMDB 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/citingAsparaginyl-Lysinehttp://www.hmdb.ca/metabolites/HMDB0028736
- MassBank of North America (MoNA)LICENSEThe content of the MoNA database is licensed under CC BY 4.0.https://mona.fiehnlab.ucdavis.edu/documentation/license
- Metabolomics Workbench
- NIST Mass Spectrometry Data CenterLICENSEData covered by the Standard Reference Data Act of 1968 as amended.https://www.nist.gov/srd/public-law
- PubChem
- MolGenieMolGenie Organic Chemistry Ontologyhttps://github.com/MolGenie/ontology/
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