benthiavalicarb (CHEBI:83601)

ChEBI > Main

Main

ChEBI Ontology

Automatic Xrefs

Reactions

Pathways

Models

ChEBI Name	benthiavalicarb

ChEBI ID	CHEBI:83601

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).

Stars	This entity has been manually annotated by the ChEBI Team.

Supplier Information

Download	Molfile XML SDF

Formula

C15H18FN3O3S

Net Charge

Average Mass

339.38500

Monoisotopic Mass

339.10529

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

SMILES

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

Roles Classification
Biological Role(s):	antifungal agrochemical Any substance used in acriculture, horticulture, forestry, etc. for its fungicidal properties. fungicide A substance used to destroy fungal pests. (via benzothiazole fungicide ) (via valinamide fungicide ) (via amide fungicide ) antifungal agent An antimicrobial agent that destroys fungi by suppressing their ability to grow or reproduce. (via amide antifungal agent )

Application(s):	antifungal agrochemical Any substance used in acriculture, horticulture, forestry, etc. for its fungicidal properties. fungicide A substance used to destroy fungal pests. (via benzothiazole fungicide ) (via valinamide fungicide ) (via amide fungicide )

ChEBI Ontology
Outgoing	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	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	Sources
[(1S)-1-{[(1R)-1-(6-fluoro-1,3-benzothiazol-2-yl)ethyl]carbamoyl}-2-methylpropyl]carbamic acid	Alan Wood's Pesticides
benthiavalicarbe	ChEBI
N-[(1S)-1-[[[(1R)-1-(6-fluoro-2-benzothiazolyl)ethyl]amino]carbonyl]-2-methylpropyl]carbamic acid	Alan Wood's Pesticides

Last Modified

21 July 2015