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

CAS: 283159-90-0 Cat. No.: V725854 Formule: C₁₉H₂₇ClN₂O₅ Poids moléculaire: 398.9 Numéro CE: 608-192-3 PubChem CID: 11338509

GRADE & PURITY ≥98%

Storage

Room temperature

Specifications

Spécifications et pureté

≥98%

Conditions de stockage de stockage

Room temperature

Pureté

≥98%

Noms et identifiants

Sourires canoniques

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

Isomères SMILES

CC(C)[C@@H](C(=O)NC(CC(=O)OC)C1=CC=C(C=C1)Cl)NC(=O)OC(C)C

CAS alternatif

283159-90-0

PubChem CID

11338509

Poids moléculaire

398.9

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Organic acids and derivatives
• Classe: 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

Propriétés chimiques et physiques

• Poids moléculaire: 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

Foire aux questions

What is the purity of this product?

This product is supplied at ≥98% purity (chemical assay). Lot-specific values are stated on the Certificate of Analysis.

How should this product be stored?

Store at room temperature.

What are the CAS number, molecular formula and molecular weight?

The CAS Number is 283159-90-0, the molecular formula is C19H27ClN2O5, and the molecular weight is 398.9 g/mol. InChIKey DBXFMOWZRXXBRN-LWKPJOBUSA-N.

What documentation is provided?

Available product documentation, including Certificates of Analysis (COA), Safety Data Sheets (SDS), and specification sheets, is shown in the product document area. Document availability and access follow the current site policy.