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Molecule
Tosyl-L-Lysine Chloromethyl Ketone
CAS: 2364-87-6 · C14H21ClN2O3S
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 2364-87-6
- Molecular Formula
- C14H21ClN2O3S
- Molecular Mass
- 332.85 g/mol
Identifiers
CAS Registry Number
2364-87-6
SMILES
Cc1ccc(S(=O)(=O)N[C@@H](CCCCN)C(=O)CCl)cc1
InChI Key
RDFCSSHDJSZMTQ-ZDUSSCGKSA-N
InChI
InChI=1S/C14H21ClN2O3S/c1-11-5-7-12(8-6-11)21(19,20)17-13(14(18)10-15)4-2-3-9-16/h5-8,13,17H,2-4,9-10,16H2,1H3/t13-/m0/s1
Names and Synonyms
- Tosyl-L-Lysine Chloromethyl Ketone Common Name
- Benzenesulfonamide, N-[(1S)-5-amino-1-(2-chloroacetyl)pentyl]-4-methyl- Synonym
- p-Toluenesulfonamide, N-[5-amino-1-(chloroacetyl)pentyl]-, L- Synonym
- Benzenesulfonamide, N-[5-amino-1-(chloroacetyl)pentyl]-4-methyl-, (S)- Synonym
- Benzenesulfonamide, N-[(1S)-5-amino-1-(chloroacetyl)pentyl]-4-methyl- Synonym
- N-[(1S)-5-Amino-1-(2-chloroacetyl)pentyl]-4-methylbenzenesulfonamide Synonym
- 1-Chloro-3-tosylamido-7-amino-L-2-heptanone Synonym
- TLCK Synonym
- Nα-Tosyl-L-lysine chloromethyl ketone Synonym
- Nα-p-Tosyl-L-lysine chloromethyl ketone Synonym
- Tosyllysine chloromethyl ketone Synonym
- L-1-Chloro-3-tosylamido-7-amino-2-heptanone Synonym
- Tosyllysyl chloromethyl ketone Synonym
- α-N-(p-Tosyl)-L-lysyl chloromethyl ketone Synonym
- N-Tosyl-L-lysyl chloromethyl ketone Synonym
- Nα-p-Tosyl-L-lysylchloromethyl ketone Synonym
- N-Tosyl-L-lysine chloromethyl ketone Synonym
- Nα-Tosyl-L-lysyl chloromethyl ketone Synonym
- Tosyl-L-lysine chloromethyl ketone Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 332.85 g/mol | CAS Common Chemistry |
| 332.85300000000007 g/mol | RDKit | |
| 332.853 g/mol | RDKit | |
| 332.843 g/mol | chempirical lib | |
| Canonical SMILES | O=C(CCl)C(NS(=O)(=O)C1=CC=C(C=C1)C)CCCCN | CAS Common Chemistry |
| InChI | InChI=1S/C14H21ClN2O3S/c1-11-5-7-12(8-6-11)21(19,20)17-13(14(18)10-15)4-2-3-9-16/h5-8,13,17H,2-4,9-10,16H2,1H3/t13-/m0/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=RDFCSSHDJSZMTQ-ZDUSSCGKSA-N | CAS Common Chemistry |
| Name | Tosyl-L-lysine chloromethyl ketone | CAS Common Chemistry |
| Heavy Atom Count | 21 | RDKit |
| Hydrogen Bond Acceptors | 4 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 9 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 89.25999999999999 Ų | RDKit |
| 89.26 Ų | RDKit | |
| LogP | 1.5788200000000001 | RDKit |
| 1.5788 | RDKit | |
| Molar Refractivity | 83.92090000000003 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.5 | RDKit |
| Exact Mass | 332.096141212 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
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200 ppm
180
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| Shift (ppm) | DEPT | Assignment |
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Note: These NMR spectra are predicted computationally and may differ from experimental data. Predictions are based on chemical environment analysis.
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MW = 332.85 g/mol. Edit any field — others recompute live.
