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CHEBI:83601 - benthiavalicarb

ChEBI IDCHEBI:83601
ChEBI Namebenthiavalicarb
Stars
DefinitionA 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).
Last Modified21 July 2015
SubmitterGareth Owen
DownloadsMolfile
FormulaC15H18FN3O3S
Net Charge0
Average Mass339.392
Monoisotopic Mass339.10529
SMILESCC(C)[C@H](NC(=O)O)C(=O)N[C@H](C)c1nc2ccc(F)cc2s1
InChIInChI=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
InChIKeyVVSLYIKSEBPRSN-PELKAZGASA-N
Roles Classification
Biological Roles:
antifungal agrochemical  Any substance used in acriculture, horticulture, forestry, etc. for its fungicidal properties.
fungicide  A substance used to destroy fungal pests.
fungicide  A substance used to destroy fungal pests.
antifungal agent  An antimicrobial agent that destroys fungi by suppressing their ability to grow or reproduce.
antifungal agent  An antimicrobial agent that destroys fungi by suppressing their ability to grow or reproduce.
fungicide  A substance used to destroy fungal pests.
fungicide  A substance used to destroy fungal pests.
antifungal agent  An antimicrobial agent that destroys fungi by suppressing their ability to grow or reproduce.
antifungal agent  An antimicrobial agent that destroys fungi by suppressing their ability to grow or reproduce.
Applications:
antifungal agrochemical  Any substance used in acriculture, horticulture, forestry, etc. for its fungicidal properties.
fungicide  A substance used to destroy fungal pests.
fungicide  A substance used to destroy fungal pests.
fungicide  A substance used to destroy fungal pests.
fungicide  A substance used to destroy fungal pests.
ChEBI Ontology
Outgoing Relation(s)
benthiavalicarb (CHEBI:83601) has role antifungal agrochemical (CHEBI:86328)
benthiavalicarb (CHEBI:83601) is a benzothiazole fungicide (CHEBI:87038)
benthiavalicarb (CHEBI:83601) is a benzothiazoles (CHEBI:37947)
benthiavalicarb (CHEBI:83601) is a carboxamide (CHEBI:37622)
benthiavalicarb (CHEBI:83601) is a organofluorine compound (CHEBI:37143)
benthiavalicarb (CHEBI:83601) is a valinamide fungicide (CHEBI:87029)
benthiavalicarb (CHEBI:83601) is a valine derivative (CHEBI:27267)
Incoming Relation(s)
benthiavalicarb-isopropyl (CHEBI:81732) has functional parent benthiavalicarb (CHEBI:83601)
IUPAC Name 
[(2S)-1-{[(1R)-1-(6-fluoro-1,3-benzothiazol-2-yl)ethyl]amino}-3-methyl-1-oxobutan-2-yl]carbamic acid
Synonyms  Source
[(1S)-1-{[(1R)-1-(6-fluoro-1,3-benzothiazol-2-yl)ethyl]carbamoyl}-2-methylpropyl]carbamic acidAlan Wood's Pesticides
N-[(1S)-1-[[[(1R)-1-(6-fluoro-2-benzothiazolyl)ethyl]amino]carbonyl]-2-methylpropyl]carbamic acidAlan Wood's Pesticides
benthiavalicarbeChEBI
Manual XrefsDatabases
benthiavalicarbAlan Wood's Pesticides
Registry NumbersSources
Reaxys:11327530Reaxys
CAS:413615-35-7Alan Wood's Pesticides
CAS:413615-35-7ChemIDplus