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Molecule
Tosyl Phenylalanyl Chloromethyl Ketone
CAS: 402-71-1 · C17H18ClNO3S
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 402-71-1
- Molecular Formula
- C17H18ClNO3S
- Molecular Mass
- 351.86 g/mol
Identifiers
CAS Registry Number
402-71-1
SMILES
Cc1ccc(S(=O)(=O)N[C@@H](Cc2ccccc2)C(=O)CCl)cc1
InChI Key
MQUQNUAYKLCRME-INIZCTEOSA-N
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
Names and Synonyms
- Tosyl Phenylalanyl Chloromethyl Ketone Synonym
- Benzenesulfonamide, N-[(1S)-3-chloro-2-oxo-1-(phenylmethyl)propyl]-4-methyl- Synonym
- p-Toluenesulfonamide, N-[α-(chloroacetyl)phenethyl]-, L- Synonym
- Benzenesulfonamide, N-[3-chloro-2-oxo-1-(phenylmethyl)propyl]-4-methyl-, (S)- Synonym
- N-[(1S)-3-Chloro-2-oxo-1-(phenylmethyl)propyl]-4-methylbenzenesulfonamide Synonym
- N-Tosyl-L-phenylalanylchloromethane Synonym
- Tosylphenylalanine chloromethyl ketone Synonym
- L-1-Tosylamido-2-phenylethyl chloromethyl ketone Synonym
- L-1-Chloro-4-phenyl-3-p-tolylsulfonamidobutan-2-one Synonym
- Tosylphenylalanylchloromethane Synonym
- α-N-Tosyl-L-phenylalanine chloromethyl ketone Synonym
- L-Tolylsulfonylphenylalanyl chloromethyl ketone Synonym
- Nα-Tosyl-L-phenylalanine chloromethyl ketone Synonym
- N-Tosyl-L-phenylalaninechloromethane Synonym
- L-1-Tosylamide-2-phenylethylchloromethyl ketone Synonym
- N-α-Tosyl-L-phenylalanylchloromethane Synonym
- L-1-Chloro-4-phenyl-3-toluene-p-sulfonamido-2-butanone Synonym
- N-(p-Toluenesulfonyl)-L-phenylalanylchloromethane Synonym
- L-1-Chloro-3-tosylamidyl-4-phenyl-2-butanone Synonym
- N-Tosyl-L-phenylalanyl chloromethyl ketone Synonym
- TPCK Synonym
- N-Tosylphenylalanine chloromethyl ketone Synonym
- (S)-N-(4-Chloro-3-oxo-1-phenylbutan-2-yl)-4-methylbenzenesulfonamide Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 351.86 g/mol | CAS Common Chemistry |
| 351.85500000000013 g/mol | RDKit | |
| 351.855 g/mol | RDKit | |
| 351.845 g/mol | chempirical lib | |
| 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 |
| 2.6925 | RDKit | |
| Molar Refractivity | 91.16150000000003 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.2353 | RDKit |
| 0.24 | chempirical lib | |
| Exact Mass | 351.06959211599997 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 = 351.86 g/mol. Edit any field — others recompute live.
