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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-11 14:33:23 UTC

Update Date

2021-09-26 23:09:31 UTC

HMDB ID

HMDB0255028

Secondary Accession Numbers

None

Metabolite Identification

Common Name

N-(p-Toluenesulfonyl)-L-phenylalanyl Chloromethyl Ketone

Description

N-(5-chloro-3,4-dioxo-1-phenylpentan-2-yl)-4-methylbenzene-1-sulfonamide belongs to the class of organic compounds known as p-toluenesulfonamides. These are aromatic heterocyclic compounds containing a toluene that is p-substituted with a sulfonamide group. Based on a literature review very few articles have been published on N-(5-chloro-3,4-dioxo-1-phenylpentan-2-yl)-4-methylbenzene-1-sulfonamide. This compound has been identified in human blood as reported by (PMID: 31557052 ). N-(p-toluenesulfonyl)-l-phenylalanyl chloromethyl ketone is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically N-(p-Toluenesulfonyl)-L-phenylalanyl Chloromethyl Ketone is part of the human exposome. The exposome can be defined as the collection of all the exposures of an individual in a lifetime and how those exposures relate to health. An individual's exposure begins before birth and includes insults from environmental and occupational sources.

Structure

MOL 3D MOL SDF 3D SDF PDB 3D PDB SMILES InChI

HMDB0255028
     RDKit          3D
N-(p-Toluenesulfonyl)-L-phenylalanyl Chloromethyl Ketone
 43 44  0  0  0  0  0  0  0  0999 V2000
    3.7888   -2.7688    1.3219 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0894   -1.6974    0.5456 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7507   -1.8751   -0.7797 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1062   -0.9034   -1.5165 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7780    0.3019   -0.9246 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9796    1.5184   -1.8780 S   0  0  0  0  0  6  0  0  0  0  0  0
    1.4558    1.3481   -3.2961 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4411    2.8631   -1.3911 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6897    1.4112   -1.7181 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2405    1.6035   -0.4209 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1220    0.4350   -0.0766 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4307   -0.8715   -0.0624 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8349   -1.3314    1.1006 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2029   -2.5555    1.1635 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1392   -3.3743    0.0633 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7256   -2.9337   -1.1028 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3670   -1.6912   -1.1665 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1222    2.8171   -0.3754 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.7886    3.3119    0.7968 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6312    2.7152    1.8873 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6685    4.5077    0.7995 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7897    5.2350   -0.8144 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.1121    0.4982    0.4123 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.8506   -1.0620   -2.5493 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2279    0.8966   -2.4046 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4655    1.7355    0.3453 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5867    0.6329    0.9298 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0010    0.3821   -0.7975 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8719   -0.7068    1.9754 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2431   -2.8744    2.0752 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3493   -4.3367    0.0876 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6678   -3.5831   -1.9537 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8089   -1.3944   -2.0934 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6751    4.2909    1.2216 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2021    5.2902    1.4610 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8536    1.4346    0.8590 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0165   -0.3481    2.1524 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
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M  END


  Mrv1652309112116332D          

 25 26  0  0  0  0            999 V2000
   -0.7145   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.4289   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -5.3625    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5395   -5.3625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1105   -5.3625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.0000   -6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 22 24  1  0  0  0  0
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M  END
> <DATABASE_ID>
HMDB0255028

> <DATABASE_NAME>
hmdb

> <SMILES>
CC1=CC=C(C=C1)S(=O)(=O)NC(CC1=CC=CC=C1)C(=O)C(=O)CCl

> <INCHI_IDENTIFIER>
InChI=1S/C18H18ClNO4S/c1-13-7-9-15(10-8-13)25(23,24)20-16(18(22)17(21)12-19)11-14-5-3-2-4-6-14/h2-10,16,20H,11-12H2,1H3

> <INCHI_KEY>
PWTSKRNJCZOJQK-UHFFFAOYSA-N

> <FORMULA>
C18H18ClNO4S

> <MOLECULAR_WEIGHT>
379.86

> <EXACT_MASS>
379.0645069

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
43

> <JCHEM_AVERAGE_POLARIZABILITY>
36.58364236707655

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
N-(5-chloro-3,4-dioxo-1-phenylpentan-2-yl)-4-methylbenzene-1-sulfonamide

> <ALOGPS_LOGP>
2.66

> <JCHEM_LOGP>
4.175636959333334

> <ALOGPS_LOGS>
-5.30

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.487274425587412

> <JCHEM_PKA_STRONGEST_ACIDIC>
10.16693147101589

> <JCHEM_PKA_STRONGEST_BASIC>
-9.619148990768366

> <JCHEM_POLAR_SURFACE_AREA>
80.31

> <JCHEM_REFRACTIVITY>
97.0016

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.90e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
N-(5-chloro-3,4-dioxo-1-phenylpentan-2-yl)-4-methylbenzenesulfonamide

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0255028
     RDKit          3D
N-(p-Toluenesulfonyl)-L-phenylalanyl Chloromethyl Ketone
 43 44  0  0  0  0  0  0  0  0999 V2000
    3.7888   -2.7688    1.3219 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0894   -1.6974    0.5456 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7507   -1.8751   -0.7797 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1062   -0.9034   -1.5165 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7780    0.3019   -0.9246 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9796    1.5184   -1.8780 S   0  0  0  0  0  6  0  0  0  0  0  0
    1.4558    1.3481   -3.2961 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4411    2.8631   -1.3911 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6897    1.4112   -1.7181 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2405    1.6035   -0.4209 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1220    0.4350   -0.0766 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4307   -0.8715   -0.0624 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8349   -1.3314    1.1006 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2029   -2.5555    1.1635 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1392   -3.3743    0.0633 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7256   -2.9337   -1.1028 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3670   -1.6912   -1.1665 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1222    2.8171   -0.3754 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2942    3.4611   -1.4584 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7886    3.3119    0.7968 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6312    2.7152    1.8873 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6685    4.5077    0.7995 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7897    5.2350   -0.8144 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.1121    0.4982    0.4123 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7632   -0.5063    1.1263 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2300   -2.9625    2.2428 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9186   -3.6600    0.7006 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8219   -2.4388    1.6175 H   0  0  0  0  0  0  0  0  0  0  0  0
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    0.3493   -4.3367    0.0876 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6678   -3.5831   -1.9537 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8089   -1.3944   -2.0934 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6751    4.2909    1.2216 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2021    5.2902    1.4610 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8536    1.4346    0.8590 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0165   -0.3481    2.1524 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  6  8  2  0
  6  9  1  0
  9 10  1  0
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 11 12  1  0
 12 13  2  0
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 18 20  1  0
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 22 23  1  0
  5 24  1  0
 24 25  2  0
 25  2  1  0
 17 12  1  0
  1 26  1  0
  1 27  1  0
  1 28  1  0
  3 29  1  0
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  9 31  1  0
 10 32  1  0
 11 33  1  0
 11 34  1  0
 13 35  1  0
 14 36  1  0
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 16 38  1  0
 17 39  1  0
 22 40  1  0
 22 41  1  0
 24 42  1  0
 25 43  1  0
M  END

HEADER    PROTEIN                                 11-SEP-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   11-SEP-21         0                                  
HETATM    1  C   UNK     0      -1.334  -3.850   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -1.334  -5.390   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       0.000  -6.160   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       0.000  -7.700   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -1.334  -8.470   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -2.667  -7.700   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -2.667  -6.160   0.000  0.00  0.00           C+0
HETATM    8  S   UNK     0      -1.334 -10.010   0.000  0.00  0.00           S+0
HETATM    9  O   UNK     0      -2.874 -10.010   0.000  0.00  0.00           O+0
HETATM   10  O   UNK     0       0.206 -10.010   0.000  0.00  0.00           O+0
HETATM   11  N   UNK     0      -1.334 -11.550   0.000  0.00  0.00           N+0
HETATM   12  C   UNK     0      -0.000 -12.320   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       1.334 -11.550   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       2.667 -12.320   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       4.001 -11.550   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       5.335 -12.320   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       5.335 -13.860   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       4.001 -14.630   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       2.667 -13.860   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      -0.000 -13.860   0.000  0.00  0.00           C+0
HETATM   21  O   UNK     0       1.334 -14.630   0.000  0.00  0.00           O+0
HETATM   22  C   UNK     0      -1.334 -14.630   0.000  0.00  0.00           C+0
HETATM   23  O   UNK     0      -1.334 -16.170   0.000  0.00  0.00           O+0
HETATM   24  C   UNK     0      -2.667 -13.860   0.000  0.00  0.00           C+0
HETATM   25 Cl   UNK     0      -2.667 -12.320   0.000  0.00  0.00          Cl+0
CONECT    1    2                                                            
CONECT    2    1    3    7                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6    8                                                  
CONECT    6    5    7                                                       
CONECT    7    6    2                                                       
CONECT    8    5    9   10   11                                             
CONECT    9    8                                                            
CONECT   10    8                                                            
CONECT   11    8   12                                                       
CONECT   12   11   13   20                                                  
CONECT   13   12   14                                                       
CONECT   14   13   15   19                                                  
CONECT   15   14   16                                                       
CONECT   16   15   17                                                       
CONECT   17   16   18                                                       
CONECT   18   17   19                                                       
CONECT   19   18   14                                                       
CONECT   20   12   21   22                                                  
CONECT   21   20                                                            
CONECT   22   20   23   24                                                  
CONECT   23   22                                                            
CONECT   24   22   25                                                       
CONECT   25   24                                                            
MASTER        0    0    0    0    0    0    0    0   25    0   52    0
END

COMPND    HMDB0255028
HETATM    1  C1  UNL     1       3.789  -2.769   1.322  1.00  0.00           C  
HETATM    2  C2  UNL     1       3.089  -1.697   0.546  1.00  0.00           C  
HETATM    3  C3  UNL     1       2.751  -1.875  -0.780  1.00  0.00           C  
HETATM    4  C4  UNL     1       2.106  -0.903  -1.516  1.00  0.00           C  
HETATM    5  C5  UNL     1       1.778   0.302  -0.925  1.00  0.00           C  
HETATM    6  S1  UNL     1       0.980   1.518  -1.878  1.00  0.00           S  
HETATM    7  O1  UNL     1       1.456   1.348  -3.296  1.00  0.00           O  
HETATM    8  O2  UNL     1       1.441   2.863  -1.391  1.00  0.00           O  
HETATM    9  N1  UNL     1      -0.690   1.411  -1.718  1.00  0.00           N  
HETATM   10  C6  UNL     1      -1.240   1.603  -0.421  1.00  0.00           C  
HETATM   11  C7  UNL     1      -2.122   0.435  -0.077  1.00  0.00           C  
HETATM   12  C8  UNL     1      -1.431  -0.871  -0.062  1.00  0.00           C  
HETATM   13  C9  UNL     1      -0.835  -1.331   1.101  1.00  0.00           C  
HETATM   14  C10 UNL     1      -0.203  -2.555   1.163  1.00  0.00           C  
HETATM   15  C11 UNL     1      -0.139  -3.374   0.063  1.00  0.00           C  
HETATM   16  C12 UNL     1      -0.726  -2.934  -1.103  1.00  0.00           C  
HETATM   17  C13 UNL     1      -1.367  -1.691  -1.166  1.00  0.00           C  
HETATM   18  C14 UNL     1      -2.122   2.817  -0.375  1.00  0.00           C  
HETATM   19  O3  UNL     1      -2.294   3.461  -1.458  1.00  0.00           O  
HETATM   20  C15 UNL     1      -2.789   3.312   0.797  1.00  0.00           C  
HETATM   21  O4  UNL     1      -2.631   2.715   1.887  1.00  0.00           O  
HETATM   22  C16 UNL     1      -3.668   4.508   0.800  1.00  0.00           C  
HETATM   23 CL1  UNL     1      -3.790   5.235  -0.814  1.00  0.00          CL  
HETATM   24  C17 UNL     1       2.112   0.498   0.412  1.00  0.00           C  
HETATM   25  C18 UNL     1       2.763  -0.506   1.126  1.00  0.00           C  
HETATM   26  H1  UNL     1       3.230  -2.963   2.243  1.00  0.00           H  
HETATM   27  H2  UNL     1       3.919  -3.660   0.701  1.00  0.00           H  
HETATM   28  H3  UNL     1       4.822  -2.439   1.617  1.00  0.00           H  
HETATM   29  H4  UNL     1       3.006  -2.815  -1.244  1.00  0.00           H  
HETATM   30  H5  UNL     1       1.851  -1.062  -2.549  1.00  0.00           H  
HETATM   31  H6  UNL     1      -1.228   0.897  -2.405  1.00  0.00           H  
HETATM   32  H7  UNL     1      -0.465   1.735   0.345  1.00  0.00           H  
HETATM   33  H8  UNL     1      -2.587   0.633   0.930  1.00  0.00           H  
HETATM   34  H9  UNL     1      -3.001   0.382  -0.798  1.00  0.00           H  
HETATM   35  H10 UNL     1      -0.872  -0.707   1.975  1.00  0.00           H  
HETATM   36  H11 UNL     1       0.243  -2.874   2.075  1.00  0.00           H  
HETATM   37  H12 UNL     1       0.349  -4.337   0.088  1.00  0.00           H  
HETATM   38  H13 UNL     1      -0.668  -3.583  -1.954  1.00  0.00           H  
HETATM   39  H14 UNL     1      -1.809  -1.394  -2.093  1.00  0.00           H  
HETATM   40  H15 UNL     1      -4.675   4.291   1.222  1.00  0.00           H  
HETATM   41  H16 UNL     1      -3.202   5.290   1.461  1.00  0.00           H  
HETATM   42  H17 UNL     1       1.854   1.435   0.859  1.00  0.00           H  
HETATM   43  H18 UNL     1       3.017  -0.348   2.152  1.00  0.00           H  
CONECT    1    2   26   27   28
CONECT    2    3    3   25
CONECT    3    4   29
CONECT    4    5    5   30
CONECT    5    6   24
CONECT    6    7    7    8    8
CONECT    6    9
CONECT    9   10   31
CONECT   10   11   18   32
CONECT   11   12   33   34
CONECT   12   13   13   17
CONECT   13   14   35
CONECT   14   15   15   36
CONECT   15   16   37
CONECT   16   17   17   38
CONECT   17   39
CONECT   18   19   19   20
CONECT   20   21   21   22
CONECT   22   23   40   41
CONECT   24   25   25   42
CONECT   25   43
END

HMDB0255028
     RDKit          3D
N-(p-Toluenesulfonyl)-L-phenylalanyl Chloromethyl Ketone
 43 44  0  0  0  0  0  0  0  0999 V2000
    3.7888   -2.7688    1.3219 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0894   -1.6974    0.5456 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7507   -1.8751   -0.7797 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1062   -0.9034   -1.5165 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7780    0.3019   -0.9246 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9796    1.5184   -1.8780 S   0  0  0  0  0  6  0  0  0  0  0  0
    1.4558    1.3481   -3.2961 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4411    2.8631   -1.3911 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6897    1.4112   -1.7181 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2405    1.6035   -0.4209 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1220    0.4350   -0.0766 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4307   -0.8715   -0.0624 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8349   -1.3314    1.1006 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2029   -2.5555    1.1635 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1392   -3.3743    0.0633 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7256   -2.9337   -1.1028 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3670   -1.6912   -1.1665 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1222    2.8171   -0.3754 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2942    3.4611   -1.4584 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7886    3.3119    0.7968 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6312    2.7152    1.8873 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6685    4.5077    0.7995 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7897    5.2350   -0.8144 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.1121    0.4982    0.4123 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7632   -0.5063    1.1263 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2300   -2.9625    2.2428 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9186   -3.6600    0.7006 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8219   -2.4388    1.6175 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0057   -2.8146   -1.2440 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8506   -1.0620   -2.5493 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2279    0.8966   -2.4046 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4655    1.7355    0.3453 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5867    0.6329    0.9298 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0010    0.3821   -0.7975 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8719   -0.7068    1.9754 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2431   -2.8744    2.0752 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3493   -4.3367    0.0876 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6678   -3.5831   -1.9537 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8089   -1.3944   -2.0934 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6751    4.2909    1.2216 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2021    5.2902    1.4610 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8536    1.4346    0.8590 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0165   -0.3481    2.1524 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  6  8  2  0
  6  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 10 18  1  0
 18 19  2  0
 18 20  1  0
 20 21  2  0
 20 22  1  0
 22 23  1  0
  5 24  1  0
 24 25  2  0
 25  2  1  0
 17 12  1  0
  1 26  1  0
  1 27  1  0
  1 28  1  0
  3 29  1  0
  4 30  1  0
  9 31  1  0
 10 32  1  0
 11 33  1  0
 11 34  1  0
 13 35  1  0
 14 36  1  0
 15 37  1  0
 16 38  1  0
 17 39  1  0
 22 40  1  0
 22 41  1  0
 24 42  1  0
 25 43  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
N-(5-Chloro-3,4-dioxo-1-phenylpentan-2-yl)-4-methylbenzene-1-sulphonamide	Generator
N-(p-Toluenesulphonyl)-L-phenylalanyl chloromethyl ketone	Generator

Chemical Formula

C₁₈H₁₈ClNO₄S

Average Molecular Weight

379.86

Monoisotopic Molecular Weight

379.0645069

IUPAC Name

N-(5-chloro-3,4-dioxo-1-phenylpentan-2-yl)-4-methylbenzene-1-sulfonamide

Traditional Name

N-(5-chloro-3,4-dioxo-1-phenylpentan-2-yl)-4-methylbenzenesulfonamide

CAS Registry Number

Not Available

SMILES

CC1=CC=C(C=C1)S(=O)(=O)NC(CC1=CC=CC=C1)C(=O)C(=O)CCl

InChI Identifier

InChI=1S/C18H18ClNO4S/c1-13-7-9-15(10-8-13)25(23,24)20-16(18(22)17(21)12-19)11-14-5-3-2-4-6-14/h2-10,16,20H,11-12H2,1H3

InChI Key

PWTSKRNJCZOJQK-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as p-toluenesulfonamides. These are aromatic heterocyclic compounds containing a toluene that is p-substituted with a sulfonamide group.

Kingdom

Organic compounds

Super Class

Benzenoids

Class

Benzene and substituted derivatives

Sub Class

Toluenes

Direct Parent

P-toluenesulfonamides

Alternative Parents

Substituents

P-toluenesulfonamide
Amphetamine or derivatives
Benzenesulfonamide
Benzenesulfonyl group
Alpha-diketone
Organosulfonic acid amide
Alpha-haloketone
Alpha-chloroketone
Organic sulfonic acid or derivatives
Organosulfonic acid or derivatives
Sulfonyl
Aminosulfonyl compound
Ketone
Alkyl chloride
Organosulfur compound
Organooxygen compound
Organonitrogen compound
Organochloride
Organohalogen compound
Carbonyl group
Alkyl halide
Organic oxygen compound
Organic nitrogen compound
Hydrocarbon derivative
Organic oxide
Aromatic homomonocyclic compound

Molecular Framework

Aromatic homomonocyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Non-excretory biofluid

Biofluid or Excreta

Blood (PMID: 31557052)

Process

Not Available

Role

Not Available

Physical Properties

State

Not Available

Experimental Molecular Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
logP	2.66	ALOGPS
logP	4.18	ChemAxon
logS	-5.3	ALOGPS
pKa (Strongest Acidic)	10.17	ChemAxon
pKa (Strongest Basic)	-9.6	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	80.31 Å²	ChemAxon
Rotatable Bond Count	7	ChemAxon
Refractivity	97 m³·mol⁻¹	ChemAxon
Polarizability	36.58 Å³	ChemAxon
Number of Rings	2	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DeepCCS	[M+H]+	183.667	30932474
DeepCCS	[M-H]-	181.309	30932474
DeepCCS	[M-2H]-	215.501	30932474
DeepCCS	[M+Na]+	190.729	30932474

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
N-(p-Toluenesulfonyl)-L-phenylalanyl Chloromethyl Ketone	CC1=CC=C(C=C1)S(=O)(=O)NC(CC1=CC=CC=C1)C(=O)C(=O)CCl	4417.2	Standard polar	33892256
N-(p-Toluenesulfonyl)-L-phenylalanyl Chloromethyl Ketone	CC1=CC=C(C=C1)S(=O)(=O)NC(CC1=CC=CC=C1)C(=O)C(=O)CCl	2234.3	Standard non polar	33892256
N-(p-Toluenesulfonyl)-L-phenylalanyl Chloromethyl Ketone	CC1=CC=C(C=C1)S(=O)(=O)NC(CC1=CC=CC=C1)C(=O)C(=O)CCl	2920.3	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
N-(p-Toluenesulfonyl)-L-phenylalanyl Chloromethyl Ketone,1TMS,isomer #1	CC1=CC=C(S(=O)(=O)NC(CC2=CC=CC=C2)=C(O[Si](C)(C)C)C(=O)CCl)C=C1	3103.2	Semi standard non polar	33892256
N-(p-Toluenesulfonyl)-L-phenylalanyl Chloromethyl Ketone,1TMS,isomer #1	CC1=CC=C(S(=O)(=O)NC(CC2=CC=CC=C2)=C(O[Si](C)(C)C)C(=O)CCl)C=C1	2890.8	Standard non polar	33892256
N-(p-Toluenesulfonyl)-L-phenylalanyl Chloromethyl Ketone,1TMS,isomer #1	CC1=CC=C(S(=O)(=O)NC(CC2=CC=CC=C2)=C(O[Si](C)(C)C)C(=O)CCl)C=C1	3871.6	Standard polar	33892256
N-(p-Toluenesulfonyl)-L-phenylalanyl Chloromethyl Ketone,1TMS,isomer #2	CC1=CC=C(S(=O)(=O)NC(CC2=CC=CC=C2)C(=O)C(=CCl)O[Si](C)(C)C)C=C1	2912.3	Semi standard non polar	33892256
N-(p-Toluenesulfonyl)-L-phenylalanyl Chloromethyl Ketone,1TMS,isomer #2	CC1=CC=C(S(=O)(=O)NC(CC2=CC=CC=C2)C(=O)C(=CCl)O[Si](C)(C)C)C=C1	2919.7	Standard non polar	33892256
N-(p-Toluenesulfonyl)-L-phenylalanyl Chloromethyl Ketone,1TMS,isomer #2	CC1=CC=C(S(=O)(=O)NC(CC2=CC=CC=C2)C(=O)C(=CCl)O[Si](C)(C)C)C=C1	3903.9	Standard polar	33892256
N-(p-Toluenesulfonyl)-L-phenylalanyl Chloromethyl Ketone,1TMS,isomer #3	CC1=CC=C(S(=O)(=O)N(C(CC2=CC=CC=C2)C(=O)C(=O)CCl)[Si](C)(C)C)C=C1	2978.3	Semi standard non polar	33892256
N-(p-Toluenesulfonyl)-L-phenylalanyl Chloromethyl Ketone,1TMS,isomer #3	CC1=CC=C(S(=O)(=O)N(C(CC2=CC=CC=C2)C(=O)C(=O)CCl)[Si](C)(C)C)C=C1	2937.3	Standard non polar	33892256
N-(p-Toluenesulfonyl)-L-phenylalanyl Chloromethyl Ketone,1TMS,isomer #3	CC1=CC=C(S(=O)(=O)N(C(CC2=CC=CC=C2)C(=O)C(=O)CCl)[Si](C)(C)C)C=C1	3961.9	Standard polar	33892256
N-(p-Toluenesulfonyl)-L-phenylalanyl Chloromethyl Ketone,2TMS,isomer #1	CC1=CC=C(S(=O)(=O)NC(CC2=CC=CC=C2)=C(O[Si](C)(C)C)C(=CCl)O[Si](C)(C)C)C=C1	3064.6	Semi standard non polar	33892256
N-(p-Toluenesulfonyl)-L-phenylalanyl Chloromethyl Ketone,2TMS,isomer #1	CC1=CC=C(S(=O)(=O)NC(CC2=CC=CC=C2)=C(O[Si](C)(C)C)C(=CCl)O[Si](C)(C)C)C=C1	2941.2	Standard non polar	33892256
N-(p-Toluenesulfonyl)-L-phenylalanyl Chloromethyl Ketone,2TMS,isomer #1	CC1=CC=C(S(=O)(=O)NC(CC2=CC=CC=C2)=C(O[Si](C)(C)C)C(=CCl)O[Si](C)(C)C)C=C1	3657.3	Standard polar	33892256
N-(p-Toluenesulfonyl)-L-phenylalanyl Chloromethyl Ketone,2TMS,isomer #2	CC1=CC=C(S(=O)(=O)N(C(CC2=CC=CC=C2)=C(O[Si](C)(C)C)C(=O)CCl)[Si](C)(C)C)C=C1	2995.8	Semi standard non polar	33892256
N-(p-Toluenesulfonyl)-L-phenylalanyl Chloromethyl Ketone,2TMS,isomer #2	CC1=CC=C(S(=O)(=O)N(C(CC2=CC=CC=C2)=C(O[Si](C)(C)C)C(=O)CCl)[Si](C)(C)C)C=C1	2995.8	Standard non polar	33892256
N-(p-Toluenesulfonyl)-L-phenylalanyl Chloromethyl Ketone,2TMS,isomer #2	CC1=CC=C(S(=O)(=O)N(C(CC2=CC=CC=C2)=C(O[Si](C)(C)C)C(=O)CCl)[Si](C)(C)C)C=C1	3749.4	Standard polar	33892256
N-(p-Toluenesulfonyl)-L-phenylalanyl Chloromethyl Ketone,2TMS,isomer #3	CC1=CC=C(S(=O)(=O)N(C(CC2=CC=CC=C2)C(=O)C(=CCl)O[Si](C)(C)C)[Si](C)(C)C)C=C1	2900.3	Semi standard non polar	33892256
N-(p-Toluenesulfonyl)-L-phenylalanyl Chloromethyl Ketone,2TMS,isomer #3	CC1=CC=C(S(=O)(=O)N(C(CC2=CC=CC=C2)C(=O)C(=CCl)O[Si](C)(C)C)[Si](C)(C)C)C=C1	3025.8	Standard non polar	33892256
N-(p-Toluenesulfonyl)-L-phenylalanyl Chloromethyl Ketone,2TMS,isomer #3	CC1=CC=C(S(=O)(=O)N(C(CC2=CC=CC=C2)C(=O)C(=CCl)O[Si](C)(C)C)[Si](C)(C)C)C=C1	3781.9	Standard polar	33892256
N-(p-Toluenesulfonyl)-L-phenylalanyl Chloromethyl Ketone,3TMS,isomer #1	CC1=CC=C(S(=O)(=O)N(C(CC2=CC=CC=C2)=C(O[Si](C)(C)C)C(=CCl)O[Si](C)(C)C)[Si](C)(C)C)C=C1	3000.0	Semi standard non polar	33892256
N-(p-Toluenesulfonyl)-L-phenylalanyl Chloromethyl Ketone,3TMS,isomer #1	CC1=CC=C(S(=O)(=O)N(C(CC2=CC=CC=C2)=C(O[Si](C)(C)C)C(=CCl)O[Si](C)(C)C)[Si](C)(C)C)C=C1	3054.6	Standard non polar	33892256
N-(p-Toluenesulfonyl)-L-phenylalanyl Chloromethyl Ketone,3TMS,isomer #1	CC1=CC=C(S(=O)(=O)N(C(CC2=CC=CC=C2)=C(O[Si](C)(C)C)C(=CCl)O[Si](C)(C)C)[Si](C)(C)C)C=C1	3605.1	Standard polar	33892256
N-(p-Toluenesulfonyl)-L-phenylalanyl Chloromethyl Ketone,1TBDMS,isomer #1	CC1=CC=C(S(=O)(=O)NC(CC2=CC=CC=C2)=C(O[Si](C)(C)C(C)(C)C)C(=O)CCl)C=C1	3338.0	Semi standard non polar	33892256
N-(p-Toluenesulfonyl)-L-phenylalanyl Chloromethyl Ketone,1TBDMS,isomer #1	CC1=CC=C(S(=O)(=O)NC(CC2=CC=CC=C2)=C(O[Si](C)(C)C(C)(C)C)C(=O)CCl)C=C1	3141.6	Standard non polar	33892256
N-(p-Toluenesulfonyl)-L-phenylalanyl Chloromethyl Ketone,1TBDMS,isomer #1	CC1=CC=C(S(=O)(=O)NC(CC2=CC=CC=C2)=C(O[Si](C)(C)C(C)(C)C)C(=O)CCl)C=C1	3923.0	Standard polar	33892256
N-(p-Toluenesulfonyl)-L-phenylalanyl Chloromethyl Ketone,1TBDMS,isomer #2	CC1=CC=C(S(=O)(=O)NC(CC2=CC=CC=C2)C(=O)C(=CCl)O[Si](C)(C)C(C)(C)C)C=C1	3180.9	Semi standard non polar	33892256
N-(p-Toluenesulfonyl)-L-phenylalanyl Chloromethyl Ketone,1TBDMS,isomer #2	CC1=CC=C(S(=O)(=O)NC(CC2=CC=CC=C2)C(=O)C(=CCl)O[Si](C)(C)C(C)(C)C)C=C1	3158.4	Standard non polar	33892256
N-(p-Toluenesulfonyl)-L-phenylalanyl Chloromethyl Ketone,1TBDMS,isomer #2	CC1=CC=C(S(=O)(=O)NC(CC2=CC=CC=C2)C(=O)C(=CCl)O[Si](C)(C)C(C)(C)C)C=C1	3926.8	Standard polar	33892256
N-(p-Toluenesulfonyl)-L-phenylalanyl Chloromethyl Ketone,1TBDMS,isomer #3	CC1=CC=C(S(=O)(=O)N(C(CC2=CC=CC=C2)C(=O)C(=O)CCl)[Si](C)(C)C(C)(C)C)C=C1	3241.7	Semi standard non polar	33892256
N-(p-Toluenesulfonyl)-L-phenylalanyl Chloromethyl Ketone,1TBDMS,isomer #3	CC1=CC=C(S(=O)(=O)N(C(CC2=CC=CC=C2)C(=O)C(=O)CCl)[Si](C)(C)C(C)(C)C)C=C1	3169.8	Standard non polar	33892256
N-(p-Toluenesulfonyl)-L-phenylalanyl Chloromethyl Ketone,1TBDMS,isomer #3	CC1=CC=C(S(=O)(=O)N(C(CC2=CC=CC=C2)C(=O)C(=O)CCl)[Si](C)(C)C(C)(C)C)C=C1	3935.0	Standard polar	33892256
N-(p-Toluenesulfonyl)-L-phenylalanyl Chloromethyl Ketone,2TBDMS,isomer #1	CC1=CC=C(S(=O)(=O)NC(CC2=CC=CC=C2)=C(O[Si](C)(C)C(C)(C)C)C(=CCl)O[Si](C)(C)C(C)(C)C)C=C1	3513.0	Semi standard non polar	33892256
N-(p-Toluenesulfonyl)-L-phenylalanyl Chloromethyl Ketone,2TBDMS,isomer #1	CC1=CC=C(S(=O)(=O)NC(CC2=CC=CC=C2)=C(O[Si](C)(C)C(C)(C)C)C(=CCl)O[Si](C)(C)C(C)(C)C)C=C1	3422.8	Standard non polar	33892256
N-(p-Toluenesulfonyl)-L-phenylalanyl Chloromethyl Ketone,2TBDMS,isomer #1	CC1=CC=C(S(=O)(=O)NC(CC2=CC=CC=C2)=C(O[Si](C)(C)C(C)(C)C)C(=CCl)O[Si](C)(C)C(C)(C)C)C=C1	3769.6	Standard polar	33892256
N-(p-Toluenesulfonyl)-L-phenylalanyl Chloromethyl Ketone,2TBDMS,isomer #2	CC1=CC=C(S(=O)(=O)N(C(CC2=CC=CC=C2)=C(O[Si](C)(C)C(C)(C)C)C(=O)CCl)[Si](C)(C)C(C)(C)C)C=C1	3523.1	Semi standard non polar	33892256
N-(p-Toluenesulfonyl)-L-phenylalanyl Chloromethyl Ketone,2TBDMS,isomer #2	CC1=CC=C(S(=O)(=O)N(C(CC2=CC=CC=C2)=C(O[Si](C)(C)C(C)(C)C)C(=O)CCl)[Si](C)(C)C(C)(C)C)C=C1	3473.3	Standard non polar	33892256
N-(p-Toluenesulfonyl)-L-phenylalanyl Chloromethyl Ketone,2TBDMS,isomer #2	CC1=CC=C(S(=O)(=O)N(C(CC2=CC=CC=C2)=C(O[Si](C)(C)C(C)(C)C)C(=O)CCl)[Si](C)(C)C(C)(C)C)C=C1	3794.5	Standard polar	33892256
N-(p-Toluenesulfonyl)-L-phenylalanyl Chloromethyl Ketone,2TBDMS,isomer #3	CC1=CC=C(S(=O)(=O)N(C(CC2=CC=CC=C2)C(=O)C(=CCl)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C=C1	3424.4	Semi standard non polar	33892256
N-(p-Toluenesulfonyl)-L-phenylalanyl Chloromethyl Ketone,2TBDMS,isomer #3	CC1=CC=C(S(=O)(=O)N(C(CC2=CC=CC=C2)C(=O)C(=CCl)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C=C1	3492.1	Standard non polar	33892256
N-(p-Toluenesulfonyl)-L-phenylalanyl Chloromethyl Ketone,2TBDMS,isomer #3	CC1=CC=C(S(=O)(=O)N(C(CC2=CC=CC=C2)C(=O)C(=CCl)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C=C1	3801.6	Standard polar	33892256
N-(p-Toluenesulfonyl)-L-phenylalanyl Chloromethyl Ketone,3TBDMS,isomer #1	CC1=CC=C(S(=O)(=O)N(C(CC2=CC=CC=C2)=C(O[Si](C)(C)C(C)(C)C)C(=CCl)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C=C1	3701.5	Semi standard non polar	33892256
N-(p-Toluenesulfonyl)-L-phenylalanyl Chloromethyl Ketone,3TBDMS,isomer #1	CC1=CC=C(S(=O)(=O)N(C(CC2=CC=CC=C2)=C(O[Si](C)(C)C(C)(C)C)C(=CCl)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C=C1	3748.2	Standard non polar	33892256
N-(p-Toluenesulfonyl)-L-phenylalanyl Chloromethyl Ketone,3TBDMS,isomer #1	CC1=CC=C(S(=O)(=O)N(C(CC2=CC=CC=C2)=C(O[Si](C)(C)C(C)(C)C)C(=CCl)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C=C1	3729.3	Standard polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - N-(p-Toluenesulfonyl)-L-phenylalanyl Chloromethyl Ketone GC-MS (Non-derivatized) - 70eV, Positive	splash10-0udi-4922000000-65d61571ccafd5f52f77	2021-09-24	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - N-(p-Toluenesulfonyl)-L-phenylalanyl Chloromethyl Ketone GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Not Available

Biospecimen Locations

Blood

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Biospecimen	Status	Value	Age	Sex	Condition	Reference	Details
Blood	Detected but not Quantified	Not Quantified	Not Specified	Not Specified	Normal	31557052	details

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

10677657

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

21924495

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

Not Available

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

Barupal DK, Fiehn O: Generating the Blood Exposome Database Using a Comprehensive Text Mining and Database Fusion Approach. Environ Health Perspect. 2019 Sep;127(9):97008. doi: 10.1289/EHP4713. Epub 2019 Sep 26. [PubMed:31557052 ]

Showing metabocard for N-(p-Toluenesulfonyl)-L-phenylalanyl Chloromethyl Ketone (HMDB0255028)

MOL for HMDB0255028 (N-(p-Toluenesulfonyl)-L-phenylalanyl Chloromethyl Ketone)

3D MOL for HMDB0255028 (N-(p-Toluenesulfonyl)-L-phenylalanyl Chloromethyl Ketone)

3D SDF for HMDB0255028 (N-(p-Toluenesulfonyl)-L-phenylalanyl Chloromethyl Ketone)

3D-SDF for HMDB0255028 (N-(p-Toluenesulfonyl)-L-phenylalanyl Chloromethyl Ketone)

PDB for HMDB0255028 (N-(p-Toluenesulfonyl)-L-phenylalanyl Chloromethyl Ketone)

3D PDB for HMDB0255028 (N-(p-Toluenesulfonyl)-L-phenylalanyl Chloromethyl Ketone)

SMILES for HMDB0255028 (N-(p-Toluenesulfonyl)-L-phenylalanyl Chloromethyl Ketone)

INCHI for HMDB0255028 (N-(p-Toluenesulfonyl)-L-phenylalanyl Chloromethyl Ketone)

Structure for HMDB0255028 (N-(p-Toluenesulfonyl)-L-phenylalanyl Chloromethyl Ketone)

3D Structure for HMDB0255028 (N-(p-Toluenesulfonyl)-L-phenylalanyl Chloromethyl Ketone)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra