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Tosyl-L-Lysine Chloromethyl Ketone
CAS: 2364-87-6 | C14H21ClN2O3S
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
2364-87-6
Molecular Formula:
C14H21ClN2O3S
Molecular Mass:
332.85 g/mol
Names and Synonyms:
Tosyl-L-Lysine Chloromethyl Ketone
Benzenesulfonamide, N-[(1S)-5-amino-1-(2-chloroacetyl)pentyl]-4-methyl-
p-Toluenesulfonamide, N-[5-amino-1-(chloroacetyl)pentyl]-, L-
Benzenesulfonamide, N-[5-amino-1-(chloroacetyl)pentyl]-4-methyl-, (S)-
Benzenesulfonamide, N-[(1S)-5-amino-1-(chloroacetyl)pentyl]-4-methyl-
N-[(1S)-5-Amino-1-(2-chloroacetyl)pentyl]-4-methylbenzenesulfonamide
1-Chloro-3-tosylamido-7-amino-L-2-heptanone
TLCK
Nα-Tosyl-L-lysine chloromethyl ketone
Nα-p-Tosyl-L-lysine chloromethyl ketone
Tosyllysine chloromethyl ketone
L-1-Chloro-3-tosylamido-7-amino-2-heptanone
Tosyllysyl chloromethyl ketone
α-N-(p-Tosyl)-L-lysyl chloromethyl ketone
N-Tosyl-L-lysyl chloromethyl ketone
Nα-p-Tosyl-L-lysylchloromethyl ketone
N-Tosyl-L-lysine chloromethyl ketone
Nα-Tosyl-L-lysyl chloromethyl ketone
Tosyl-L-lysine chloromethyl ketone
Identifiers:
SMILES:
Cc1ccc(S(=O)(=O)N[C@@H](CCCCN)C(=O)CCl)cc1
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
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
Predicting NMR spectra...
10 ppm
9
8
7
6
5
4
3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
80
60
40
20
0 ppm
| Shift (ppm) | DEPT | Assignment |
|---|
Note: These NMR spectra are predicted computationally and may differ from experimental data. Predictions are based on chemical environment analysis.
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 332.85 g/mol | CAS Common Chemistry |
| 332.85300000000007 g/mol | RDKit | |
| 332.096141212 g/mol | RDKit | |
| 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 |
| LogP | 1.5788200000000001 | RDKit |
| Molar Refractivity | 83.92090000000003 | RDKit |
