Marvin  11161116072D          

 21 21  0  0  1  0            999 V2000
   12.6673   -3.9865    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9529   -3.5740    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   12.6673   -4.8115    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3817   -3.5740    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.2385   -3.9865    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.9529   -2.7490    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0963   -3.9866    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.8108   -3.5741    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5253   -3.9866    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.2398   -3.5742    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5240   -3.5740    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8095   -3.9864    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.5240   -2.7490    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.0950   -3.5739    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0950   -2.7489    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3804   -2.3364    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3804   -3.9864    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6660   -2.7489    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6660   -3.5739    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8094   -4.8114    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.6673   -2.3365    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  4  1  1  0  0  0  0
  3  1  2  0  0  0  0
  2  6  1  0  0  0  0
  2  5  1  1  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 12 11  1  0  0  0  0
 13 11  2  0  0  0  0
  5 11  1  0  0  0  0
 12 14  1  0  0  0  0
 14 15  1  0  0  0  0
 16 15  2  0  0  0  0
 17 14  2  0  0  0  0
 18 16  1  0  0  0  0
 19 17  1  0  0  0  0
 19 18  2  0  0  0  0
 12 20  1  6  0  0  0
  6 21  1  0  0  0  0
M  END
> <ID>
CHEBI:63198

> <NAME>
N(2)-[(R)-2-amino-2-phenylacetyl]-N-butyl-L-cysteinamide

> <DEFINITION>
A dipeptide consisting of N-butyl-L-cysteinamide having an (R)-2-amino-2-phenylacetyl residue attached to its α-amino nitrogen.

> <STAR>
3

> <IUPAC_NAME>
N(2)-[(2R)-2-amino-2-phenylacetyl]-N-butyl-L-cysteinamide

> <FORMULA>
C15H23N3O2S

> <MASS>
309.42700

> <MONOISOTOPIC_MASS>
309.15110

> <CHARGE>
0

> <SMILES>
CCCCNC(=O)[C@H](CS)NC(=O)[C@H](N)c1ccccc1

> <INCHI>
InChI=1S/C15H23N3O2S/c1-2-3-9-17-14(19)12(10-21)18-15(20)13(16)11-7-5-4-6-8-11/h4-8,12-13,21H,2-3,9-10,16H2,1H3,(H,17,19)(H,18,20)/t12-,13+/m0/s1

> <INCHIKEY>
QUSAGIASCUTMNI-QWHCGFSZSA-N

> <PUBMED_CITATION>
21425867

$$$$