Valifenalate - ≥98% , CAS No.283159-90-0

CAS: 283159-90-0 Cat. No.: V725854 Molecular Weight: 398.9 EC Number: 608-192-3 PubChem CID: 11338509

GRADE & PURITY ≥98%

Storage

Room temperature

Specifications

Specifications & Purity

≥98%

Storage

Room temperature

Purity

≥98%

Names and Identifiers

• Canonical Smiles: CC(C)C(C(=O)NC(CC(=O)OC)C1=CC=C(C=C1)Cl)NC(=O)OC(C)C
• IUPAC Name: methyl 3-(4-chlorophenyl)-3-[[(2S)-3-methyl-2-(propan-2-yloxycarbonylamino)butanoyl]amino]propanoate
• InChIKey: DBXFMOWZRXXBRN-LWKPJOBUSA-N
• 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
• Isomeric SMILES: CC(C)[C@@H](C(=O)NC(CC(=O)OC)C1=CC=C(C=C1)Cl)NC(=O)OC(C)C
• Alternate CAS: 283159-90-0
• PubChem CID: 11338509
• Molecular Weight: 398.9

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organic acids and derivatives
    • Class Peptidomimetics
      • Subclass Hybrid peptides

• Kingdom: Organic compounds
• Superclass: Organic acids and derivatives
• Class: Peptidomimetics
• Subclass: Hybrid peptides
• Intermediate Tree Nodes: Not available
• Direct Parent: Hybrid peptides
• Alternative Parents: Valine and derivatives Alpha amino acid amides Beta amino acids and derivatives Chlorobenzenes Fatty acid esters Aryl chlorides N-acyl amines Carbamate esters Methyl esters Secondary carboxylic acid amides Organic carbonic acids and derivatives Monocarboxylic acids and derivatives Hydrocarbon derivatives Carbonyl compounds Organic oxides Organochlorides Organonitrogen compounds Organopnictogen compounds
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Hybrid peptide - Valine or derivatives - Alpha-amino acid amide - Beta amino acid or derivatives - N-substituted-alpha-amino acid - Alpha-amino acid or derivatives - Fatty acid ester - Halobenzene - Chlorobenzene - Aryl chloride - Fatty amide - Aryl halide - Fatty acyl - Benzenoid - N-acyl-amine - Monocyclic benzene moiety - Methyl ester - Carbamic acid ester - Carboxylic acid ester - Carboxamide group - Carbonic acid derivative - Secondary carboxylic acid amide - Carboxylic acid derivative - Monocarboxylic acid or derivatives - Organic nitrogen compound - Organochloride - Carbonyl group - Organonitrogen compound - Organooxygen compound - Hydrocarbon derivative - Organic oxide - Organopnictogen compound - Organohalogen compound - Organic oxygen compound - Aromatic homomonocyclic compound
• Description: This compound belongs to the class of organic compounds known as hybrid peptides. These are compounds containing at least two different types of amino acids (alpha, beta, gamma, delta) linked to each other through a peptide bond.
• External Descriptors: acylamino acid fungicide - diastereoisomeric mixture

Data sources

1. Djoumbou Feunang Y, Eisner R, Knox C, Chepelev L, Hastings J, Owen G, Fahy E, Steinbeck C, Subramanian S, Bolton E, Greiner R, and Wishart DS. ClassyFire: Automated Chemical Classification With A Comprehensive, Computable Taxonomy. Journal of Cheminformatics, 2016, 8:61.

DOI: 10.1186/s13321-016-0174-y

Chemical and Physical Properties

• Molecular Weight: 398.900 g/mol
• XLogP3: 3.400
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 10
• Exact Mass: 398.161 Da
• Monoisotopic Mass: 398.161 Da
• Topological Polar Surface Area: 93.700 Ų
• Heavy Atom Count: 27
• Formal Charge: 0
• Complexity: 504.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 1
• Undefined Atom Stereocenter Count: 1
• Defined Bond Stereocenter Count: 0
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 0
• Covalently-Bonded Unit Count: 1