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Molecule
Nα-P-Tosyl-L-Lysine Chloromethyl Ketone Hydrochloride
CAS: 4272-74-6 · C14H22Cl2N2O3S
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 4272-74-6
- Molecular Formula
- C14H22Cl2N2O3S
- Molecular Mass
- 369.31 g/mol
Identifiers
CAS Registry Number
4272-74-6
SMILES
Cc1ccc(S(=O)(=O)N[C@@H](CCCCN)C(=O)CCl)cc1.Cl
InChI Key
YFCUZWYIPBUQBD-ZOWNYOTGSA-N
InChI
InChI=1S/C14H21ClN2O3S.ClH/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;1H/t13-;/m0./s1
Names and Synonyms
- Nα-P-Tosyl-L-Lysine Chloromethyl Ketone Hydrochloride Synonym
- Benzenesulfonamide, N-[(1S)-5-amino-1-(2-chloroacetyl)pentyl]-4-methyl-, hydrochloride (1:1) Synonym
- p-Toluenesulfonamide, N-[5-amino-1-(chloroacetyl)pentyl]-, monohydrochloride, L- Synonym
- Benzenesulfonamide, N-[5-amino-1-(chloroacetyl)pentyl]-4-methyl-, monohydrochloride, (S)- Synonym
- Benzenesulfonamide, N-[(1S)-5-amino-1-(chloroacetyl)pentyl]-4-methyl-, monohydrochloride Synonym
- Nα-p-Tosyl-L-lysine chloromethyl ketone hydrochloride Synonym
- N-α-Tosyl-L-lysylchloromethane hydrochloride Synonym
- (S)-N-(7-Amino-1-chloro-2-oxoheptan-3-yl)-4-methylbenzenesulfonamide hydrochloride Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 369.31 g/mol | CAS Common Chemistry |
| 369.314 g/mol | RDKit | |
| 369.301 g/mol | chempirical lib | |
| Canonical SMILES | Cl.O=C(CCl)C(NS(=O)(=O)C1=CC=C(C=C1)C)CCCCN | CAS Common Chemistry |
| InChI | InChI=1S/C14H21ClN2O3S.ClH/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;1H/t13-;/m0./s1 | CAS Common Chemistry |
| InChI Key | InChIKey=YFCUZWYIPBUQBD-ZOWNYOTGSA-N | CAS Common Chemistry |
| Name | Nα-p-Tosyl-L-lysine chloromethyl ketone hydrochloride | CAS Common Chemistry |
| Heavy Atom Count | 22 | 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 | 2.00062 | RDKit |
| 2.0006 | RDKit | |
| Molar Refractivity | 91.16890000000004 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.5 | RDKit |
| Exact Mass | 368.072818924 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
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| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
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20
0 ppm
| 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 = 369.31 g/mol. Edit any field — others recompute live.
