Marvin  03071314272D          

 20 20  0  0  1  0            999 V2000
   10.1613  -12.3721    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1613   -6.6081    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3007   -7.8458    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0102   -8.2583    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5913   -8.2583    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8762  -11.1400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4462  -11.1345    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8762  -10.3151    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4462  -10.3095    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7251   -7.8458    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1613  -11.5470    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8762   -7.0208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1613   -9.9026    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8762   -7.8458    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   14.4400   -8.2583    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.1613   -8.2583    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.5913   -6.6081    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.3363   -9.0777    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9863   -9.0833    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.1613   -9.0833    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  1  0  0  0  0
  2 12  1  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  4 10  1  0  0  0  0
  5 14  1  0  0  0  0
  6  8  1  0  0  0  0
  6 11  2  0  0  0  0
  7  9  2  0  0  0  0
  7 11  1  0  0  0  0
  8 13  2  0  0  0  0
  9 13  1  0  0  0  0
 10 15  1  0  0  0  0
 12 14  1  0  0  0  0
 12 17  2  0  0  0  0
 13 20  1  0  0  0  0
 14 16  1  6  0  0  0
 16 20  1  0  0  0  0
 18 20  2  0  0  0  0
 19 20  2  0  0  0  0
M  END
> <ID>
CHEBI:45847

> <NAME>
p-Ts-L-Lys-Me

> <DEFINITION>
A methyl ketone that is L-lysine with an α-amine hydrogen substituted with a 4-methylbenzenesulfonamide (tosyl) group and a methyl group replacing the hydroxy of the carboxylic acid.

> <STAR>
3

> <SYNONYM>
N-tosyl-L-lysinyl methyl ketone

> <IUPAC_NAME>
N-[(3S)-7-amino-2-oxoheptan-3-yl]-4-methylbenzenesulfonamide

> <FORMULA>
C14H22N2O3S

> <MASS>
298.40100

> <MONOISOTOPIC_MASS>
298.13511

> <CHARGE>
0

> <SMILES>
CC(=O)[C@H](CCCCN)NS(=O)(=O)c1ccc(C)cc1

> <INCHI>
InChI=1S/C14H22N2O3S/c1-11-6-8-13(9-7-11)20(18,19)16-14(12(2)17)5-3-4-10-15/h6-9,14,16H,3-5,10,15H2,1-2H3/t14-/m0/s1

> <INCHIKEY>
KARUWQQASOADOA-AWEZNQCLSA-N

> <PUBMED_CITATION>
23078175

$$$$