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Tosyl Phenylalanyl Chloromethyl Ketone
CAS: 402-71-1 | C17H18ClNO3S
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
402-71-1
Molecular Formula:
C17H18ClNO3S
Molecular Mass:
351.86 g/mol
Names and Synonyms:
Tosyl Phenylalanyl Chloromethyl Ketone
Benzenesulfonamide, N-[(1S)-3-chloro-2-oxo-1-(phenylmethyl)propyl]-4-methyl-
p-Toluenesulfonamide, N-[α-(chloroacetyl)phenethyl]-, L-
Benzenesulfonamide, N-[3-chloro-2-oxo-1-(phenylmethyl)propyl]-4-methyl-, (S)-
N-[(1S)-3-Chloro-2-oxo-1-(phenylmethyl)propyl]-4-methylbenzenesulfonamide
N-Tosyl-L-phenylalanylchloromethane
Tosylphenylalanine chloromethyl ketone
L-1-Tosylamido-2-phenylethyl chloromethyl ketone
L-1-Chloro-4-phenyl-3-p-tolylsulfonamidobutan-2-one
Tosylphenylalanylchloromethane
α-N-Tosyl-L-phenylalanine chloromethyl ketone
L-Tolylsulfonylphenylalanyl chloromethyl ketone
Nα-Tosyl-L-phenylalanine chloromethyl ketone
N-Tosyl-L-phenylalaninechloromethane
L-1-Tosylamide-2-phenylethylchloromethyl ketone
N-α-Tosyl-L-phenylalanylchloromethane
L-1-Chloro-4-phenyl-3-toluene-p-sulfonamido-2-butanone
N-(p-Toluenesulfonyl)-L-phenylalanylchloromethane
L-1-Chloro-3-tosylamidyl-4-phenyl-2-butanone
N-Tosyl-L-phenylalanyl chloromethyl ketone
TPCK
N-Tosylphenylalanine chloromethyl ketone
(S)-N-(4-Chloro-3-oxo-1-phenylbutan-2-yl)-4-methylbenzenesulfonamide
Identifiers:
SMILES:
Cc1ccc(S(=O)(=O)N[C@@H](Cc2ccccc2)C(=O)CCl)cc1
InChI:
InChI=1S/C17H18ClNO3S/c1-13-7-9-15(10-8-13)23(21,22)19-16(17(20)12-18)11-14-5-3-2-4-6-14/h2-10,16,19H,11-12H2,1H3/t16-/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 | 351.86 g/mol | CAS Common Chemistry |
| 351.85500000000013 g/mol | RDKit | |
| 351.06959211599997 g/mol | RDKit | |
| Wikipedia Url | https://en.wikipedia.org/wiki/Tosyl_phenylalanyl_chloromethyl_ketone | CAS Common Chemistry |
| Canonical SMILES | O=C(CCl)C(NS(=O)(=O)C1=CC=C(C=C1)C)CC=2C=CC=CC2 | CAS Common Chemistry |
| InChI | InChI=1S/C17H18ClNO3S/c1-13-7-9-15(10-8-13)23(21,22)19-16(17(20)12-18)11-14-5-3-2-4-6-14/h2-10,16,19H,11-12H2,1H3/t16-/m0/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=MQUQNUAYKLCRME-INIZCTEOSA-N | CAS Common Chemistry |
| Name | Nα-Tosyl-L-phenylalanine chloromethyl ketone | CAS Common Chemistry |
| Tosyl phenylalanyl chloromethyl ketone | CAS Common Chemistry | |
| Heavy Atom Count | 23 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 7 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 63.24 Ų | RDKit |
| LogP | 2.692520000000001 | RDKit |
| Molar Refractivity | 91.16150000000003 | RDKit |
