Metabolomics Structure Database

 
MW REGNO: 67900
Common Name:Tosyl-L-lysine chloromethyl ketone
Systematic Name:N-[(1S)-5-amino-1-(2-chloroacetyl)pentyl]-4-methyl-benzenesulfonamide
Synonyms:Tosyllysyl chloromethyl ketone; CHEMBL466465; alpha-Tosyl-L-lysylchloromethyl ketone; BRN 2885388; N-alpha-Tosyl-L-lysyl-chloromethylketone [PubChem Synonyms]
Exact Mass:
332.0961 (neutral)    Calculate m/z:
Formula:C14H21ClN2O3S
InChIKey:RDFCSSHDJSZMTQ-ZDUSSCGKSA-N
ClassyFire superclass:Benzenoids [C0002448]
ClassyFire class:Benzene and substituted derivatives [C0002279]
ClassyFire subclass:Toluenes [C0001091]
ClassyFire direct parent:P-toluenesulfonamides [C0004517]
SMILES:Cc1ccc(cc1)S(=O)(=O)N[C@@H](CCCCN)C(=O)CCl
Studies:Available studies(via PubChem CID)

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External database links:

PubChem CID:73094
KEGG ID:C00896
Plant Metabolite Hub(Pmhub):MS000017012

Calculated physicochemical properties (?):

Heavy Atoms: 21  
Rings: 1  
Aromatic Rings: 1  
Rotatable Bonds: 8  
van der Waals Molecular volume: 299.03 Å3 molecule-1  
Toplogical Polar Sufrace Area: 89.26 Å2 molecule-1  
Hydrogen Bond Donors: 2  
Hydrogen Bond Acceptors: 3  
logP: 3.52  
Molar Refractivity: 85.46  
Fraction sp3 Carbons: 0.50  
sp3 Carbons: 7  

References

LIPID MAPS classification: "Update of the LIPID MAPS comprehensive classification system for lipids", Fahy E, Subramaniam S, Murphy RC, Nishijima M, Raetz CR, Shimizu T, Spener F, van Meer G, Wakelam MJ, and Dennis EA, J. Lipid Res. (2009) 50: S9-S14. DOI: 10.1194/jlr.R800095-JLR200
ClassyFire classification: "ClassyFire: automated chemical classification with a comprehensive, computable taxonomy", Djoumbou Feunang Y, Eisner R, Knox C, Chepelev L, Hastings J, Owen G, Fahy E, Steinbeck C, Subramanian S, Bolton E, Greiner R, and Wishart DS, J. Cheminformatics (2016) 8:61. DOI: 10.1186/s13321-016-0174-y

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