Mrv0541 11061412572D          

 23 24  0  0  0  0            999 V2000
    2.9751   -0.0481    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5759    0.6439    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8001   -0.0481    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5759   -0.7666    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7243   -0.7666    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.3251   -1.4852    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7243   -2.2037    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3251   -0.0481    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7243    0.6439    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5001   -0.0481    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0743    0.6439    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.5001    1.3624    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2564    1.3358    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2564   -0.0215    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7507    0.6439    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0282    1.0697    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0282    0.2447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7467   -0.1811    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4653    0.2447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4653    1.0697    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7467    1.4955    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1838   -0.1811    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.5001   -1.4852    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0  0  0  0
  3  1  1  0  0  0  0
  4  1  1  0  0  0  0
  5  4  1  0  0  0  0
  5  6  1  1  0  0  0
  8  5  1  0  0  0  0
  7  6  1  0  0  0  0
 23  6  1  0  0  0  0
  9  8  2  0  0  0  0
 10  8  1  0  0  0  0
 11 10  1  0  0  0  0
 11 12  1  1  0  0  0
 15 11  1  0  0  0  0
 15 13  2  0  0  0  0
 16 13  1  0  0  0  0
 15 14  1  0  0  0  0
 17 14  1  0  0  0  0
 17 16  2  0  0  0  0
 21 16  1  0  0  0  0
 18 17  1  0  0  0  0
 19 18  2  0  0  0  0
 20 19  1  0  0  0  0
 22 19  1  0  0  0  0
 21 20  2  0  0  0  0
M  END
> <ID>
CHEBI:83601

> <NAME>
benthiavalicarb

> <DEFINITION>
A carboxamide resulting from the formal condensation of the carboxy group of L-valine with (1R)-1-(6-fluoro-1,3-benzothiazol-2-yl)ethylamine and replacement of one of the hydrogens attached to the α-amino group by a carboxy group. It is the active form of the fungicide benthiavalicarb isopropyl (in which the carbamic acid group has been converted to the corresponding isopropyl ester).

> <STAR>
3

> <SYNONYM>
N-[(1S)-1-[[[(1R)-1-(6-fluoro-2-benzothiazolyl)ethyl]amino]carbonyl]-2-methylpropyl]carbamic acid; benthiavalicarbe; [(1S)-1-{[(1R)-1-(6-fluoro-1,3-benzothiazol-2-yl)ethyl]carbamoyl}-2-methylpropyl]carbamic acid

> <IUPAC_NAME>
[(2S)-1-{[(1R)-1-(6-fluoro-1,3-benzothiazol-2-yl)ethyl]amino}-3-methyl-1-oxobutan-2-yl]carbamic acid

> <FORMULA>
C15H18FN3O3S

> <MASS>
339.38500

> <MONOISOTOPIC_MASS>
339.10529

> <CHARGE>
0

> <SMILES>
CC(C)[C@H](NC(O)=O)C(=O)N[C@H](C)c1nc2ccc(F)cc2s1

> <INCHI>
InChI=1S/C15H18FN3O3S/c1-7(2)12(19-15(21)22)13(20)17-8(3)14-18-10-5-4-9(16)6-11(10)23-14/h4-8,12,19H,1-3H3,(H,17,20)(H,21,22)/t8-,12+/m1/s1

> <INCHIKEY>
VVSLYIKSEBPRSN-PELKAZGASA-N

> <CAS_REGISTRY_NUMBER>
413615-35-7

> <REAXYS_REGISTRY_NUMBER>
11327530

> <CHEMIDPLUS>
413615-35-7

> <PESTICIDES_ACCESSION>
benthiavalicarb

$$$$