CHEBI:83613 - methyl 3-(4-chlorophenyl)-3-{[N-(isopropoxycarbonyl)valyl]amino}propanoate

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ChEBI Name methyl 3-(4-chlorophenyl)-3-{[N-(isopropoxycarbonyl)valyl]amino}propanoate
ChEBI ID CHEBI:83613
ChEBI ASCII Name methyl 3-(4-chlorophenyl)-3-{[N-(isopropoxycarbonyl)valyl]amino}propanoate
Definition A carboxamide resulting from the formal condensation of the carboxylic acid group of N-(isopropoxycarbonyl)valine with the amino group of methyl 3-amino-3-(4-chlorophenyl)propanoate.
Stars This entity has been manually annotated by the ChEBI Team.
Supplier Information
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Formula C19H27ClN2O5
Net Charge 0
Average Mass 398.88100
Monoisotopic Mass 398.16085
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)
InChIKey DBXFMOWZRXXBRN-UHFFFAOYSA-N
SMILES COC(=O)CC(NC(=O)C(NC(=O)OC(C)C)C(C)C)c1ccc(Cl)cc1
ChEBI Ontology
Outgoing methyl 3-(4-chlorophenyl)-3-{[N-(isopropoxycarbonyl)valyl]amino}propanoate (CHEBI:83613) is a carbamate ester (CHEBI:23003)
methyl 3-(4-chlorophenyl)-3-{[N-(isopropoxycarbonyl)valyl]amino}propanoate (CHEBI:83613) is a carboxamide (CHEBI:37622)
methyl 3-(4-chlorophenyl)-3-{[N-(isopropoxycarbonyl)valyl]amino}propanoate (CHEBI:83613) is a methyl ester (CHEBI:25248)
methyl 3-(4-chlorophenyl)-3-{[N-(isopropoxycarbonyl)valyl]amino}propanoate (CHEBI:83613) is a monochlorobenzenes (CHEBI:83403)
methyl 3-(4-chlorophenyl)-3-{[N-(isopropoxycarbonyl)valyl]amino}propanoate (CHEBI:83613) is a valine derivative (CHEBI:27267)
Incoming L-(R)-valifenalate (CHEBI:83615) is a methyl 3-(4-chlorophenyl)-3-{[N-(isopropoxycarbonyl)valyl]amino}propanoate (CHEBI:83613)
L-(S)-valifenalate (CHEBI:83616) is a methyl 3-(4-chlorophenyl)-3-{[N-(isopropoxycarbonyl)valyl]amino}propanoate (CHEBI:83613)
IUPAC Name
methyl 3-(4-chlorophenyl)-3-{[N-(isopropoxycarbonyl)valyl]amino}propanoate
Registry Number Type Source
15585809 Reaxys Registry Number Reaxys
Last Modified
03 March 2015
General Comment
2014-11-06 This is the entry for material with unspecified stereochemistry. The agricultural fungicide valifenalate is a mixture of the L-(R)- and L-(S)- diastereoisomers; there are separate entries for valifenalate, L-(R)-valifenalate, and L-(S)-valifenalate.