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rel-Benthiavalicarb

CAT: 0572-TRC-B169990-50MGSize: 50 mgDry Ice: NoHazardous: No
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CAT#:0572-TRC-B169990-50MGSize:50 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
413615-35-7
Synonyms
Benthiavalicarb (Free Acid); Carbamic acid, [(1S)-1-[[[(1R)-1-(6-fluoro-2-benzothiazolyl)ethyl]amino]carbonyl]-2-methylpropyl]- (9CI); N-[(1S)-1-[[[(1R)-1-(6-Fluoro-2-benzothiazolyl)ethyl]amino]carbonyl]-2-methylpropyl]carbamic acid; Benthiavalicarb; Flubenthiavalicarb; KIF 230; [(1S)-1-[[[(1R)-1-(6-Fluoro-2-benzothiazolyl)ethyl]amino]carbonyl]-2-methylpropyl]carbamic acid; Carbamic acid, N-[(1S)-1-[[[(1R)-1-(6-fluoro-2-benzothiazolyl)ethyl]amino]carbonyl]-2-methylpropyl]-
Hazard Statement
May cause an allergic skin reaction
Purity
>95% (HPLC)
Smiles
CC(C)[C@H](NC(=O)O)C(=O)N[C@H](C)c1nc2ccc(F)cc2s1
Molecular Formula
C15 H18 F N3 O3 S
Molecular Weight
339.39
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
Additionnal Information
IUPAC name: [(2S)-1-[[(1R)-1-(6-fluoro-1,3-benzothiazol-2-yl)ethyl]amino]-3-methyl-1-oxobutan-2-yl]carbamic acid
Shipping Conditions
Room Temperature
Storage Conditions
-20°C

Chemical Information

Benthiavalicarb

Benthiavalicarb is 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 alpha-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). It has a role as an antifungal agrochemical. It is a valine derivative, an organofluorine compound, a carboxamide, a member of benzothiazoles, a valinamide fungicide and a benzothiazole fungicide.

CAS Number413615-35-7
PubChem CID20593234
IUPAC Name[(2S)-1-[[(1R)-1-(6-fluoro-1,3-benzothiazol-2-yl)ethyl]amino]-3-methyl-1-oxobutan-2-yl]carbamic acid
Molecular FormulaC15H18FN3O3S
Molecular Weight339.4
XLogP2.8
Topological Polar Surface Area120
Hydrogen Bond Donor Count3
Hydrogen Bond Acceptor Count6
Rotatable Bond Count5
Heavy Atom Count23
Formal Charge0
Complexity452
SMILES
C[C@H](C1=NC2=C(S1)C=C(C=C2)F)NC(=O)[C@H](C(C)C)NC(=O)O
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
Chemical Structure
2D Structure
2D structure of Benthiavalicarb
CAS: 413615-35-7
CID: 20593234
Formula: C15H18FN3O3S
MW: 339.4
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight339.4
XLogP32.8
Hydrogen Bond Donor Count3
Hydrogen Bond Acceptor Count6
Rotatable Bond Count5
Exact Mass339.10529078
Monoisotopic Mass339.10529078
Topological Polar Surface Area120 Ų
Heavy Atom Count23
Formal Charge0
Complexity452
Isotope Atom Count0
Defined Atom Stereocenter Count2
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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