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Valifenalate 100mg

CAT: 0628-A21111-100Size: 100 mgDry Ice: NoHazardous: No
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CAT#:0628-A21111-100Size:100 mg
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CAS Number
283159-90-0

Chemical Information

Valifenalate

Valifenalate is a diastereoisomeric mixture of L-(R)- and L-(S)-valifenalate. An anti-peronosporic fungicide, it is used to control mildew in many crops including grapes, potatoes and tomatoes. It has a role as an antifungal agrochemical. It is a diastereoisomeric mixture and an acylamino acid fungicide. It contains a L-(R)-valifenalate and a L-(S)-valifenalate.

CAS Number283159-90-0
PubChem CID11338509
IUPAC Namemethyl 3-(4-chlorophenyl)-3-[[(2S)-3-methyl-2-(propan-2-yloxycarbonylamino)butanoyl]amino]propanoate
Molecular FormulaC19H27ClN2O5
Molecular Weight398.9
XLogP3.4
Topological Polar Surface Area93.7
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count5
Rotatable Bond Count10
Heavy Atom Count27
Formal Charge0
Complexity504
SMILES
CC(C)[C@@H](C(=O)NC(CC(=O)OC)C1=CC=C(C=C1)Cl)NC(=O)OC(C)C
InChI
InChI=1S/C19H27ClN2O5/c1-11(2)17(22-19(25)27-12(3)4)18(24)21-15(10-16(23)26-5)13-6-8-14(20)9-7-13/h6-9,11-12,15,17H,10H2,1-5H3,(H,21,24)(H,22,25)/t15?,17-/m0/s1
InChIKey
DBXFMOWZRXXBRN-LWKPJOBUSA-N
Chemical Structure
2D Structure
2D structure of Valifenalate
CAS: 283159-90-0
CID: 11338509
Formula: C19H27ClN2O5
MW: 398.9
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight398.9
XLogP33.4
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count5
Rotatable Bond Count10
Exact Mass398.1608497
Monoisotopic Mass398.1608497
Topological Polar Surface Area93.7 Ų
Heavy Atom Count27
Formal Charge0
Complexity504
Isotope Atom Count0
Defined Atom Stereocenter Count1
Undefined Atom Stereocenter Count1
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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