atecegatran metoxil - Moligand™ , Thrombin inhibitor, CAS No.433937-93-0, Thrombin inhibitor

CAS: 433937-93-0 Cat. No.: A607795 Formula: C₂₂H₂₃ClF₂N₄O₅ Peso molecolare: 496.9 PubChem CID: 9961205

GRADE & PURITY Moligand™

Synonyms

UNII-4GU1D587JV | 2-AZETIDINECARBOXAMIDE, 1-((2R)-(3-CHLORO-5-(DIFLUOROMETHOXY)PHENYL)HYDROXYACETYL)-N-((4-(IMINO(METHOXYAMINO)METHYL)PHENYL)METHYL)-, (2S)- | Atecegatran fexenetil | 2-AZETIDINECARBOXAMIDE, 1-((2R)-2-(3-CHLORO-5-(DIFLUOROMETHOXY)PHENYL)-2

Storage

Room temperature

Specifications

Sinonimi

UNII-4GU1D587JV | 2-AZETIDINECARBOXAMIDE, 1-((2R)-(3-CHLORO-5-(DIFLUOROMETHOXY)PHENYL)HYDROXYACETYL)-N-((4-(IMINO(METHOXYAMINO)METHYL)PHENYL)METHYL)-, (2S)- | Atecegatran fexenetil | 2-AZETIDINECARBOXAMIDE, 1-((2R)-2-(3-CHLORO-5-(DIFLUOROMETHOXY)PHENYL)-2

Specifiche e purezza

Moligand™

Condizioni di conservazione di stoccaggio

Room temperature

Grado

Moligand™

Tipo di azione

INHIBITOR

Meccanismo d'azione

Thrombin inhibitor

Proprietà del prodotto

ALogP

2.8

Nomi e identificatori

Sorrisi canonici

CO/N=C(/c1ccc(cc1)CNC(=O)[C@@H]1CCN1C(=O)[C@@H](c1cc(Cl)cc(c1)OC(F)F)O)\N

IUPAC Name

(2S)-1-[(2R)-2-[3-chloro-5-(difluoromethoxy)phenyl]-2-hydroxyacetyl]-N-[[4-(N'-methoxycarbamimidoyl)phenyl]methyl]azetidine-2-carboxamide

InChIKey

XSNMGLZVFNDDPW-ZWKOTPCHSA-N

INCHI

1S/C22H23ClF2N4O5/c1-33-28-19(26)13-4-2-12(3-5-13)11-27-20(31)17-6-7-29(17)21(32)18(30)14-8-15(23)10-16(9-14)34-22(24)25/h2-5,8-10,17-18,22,30H,6-7,11H2,1H3,(H2,26,28)(H,27,31)/t17-,18+/m0/s1

Isomeri SMILES

CO/N=C(/C1=CC=C(C=C1)CNC(=O)[C@@H]2CCN2C(=O)[C@@H](C3=CC(=CC(=C3)Cl)OC(F)F)O)\N

PubChem CID

9961205

Peso molecolare

496.9

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organic acids and derivatives
    • Classe Carboxylic acids and derivatives
      • Subclass Amino acids, peptides, and analogues
        • Level5 Amino acids and derivatives
          • Level6 Alpha amino acids and derivatives

• Kingdom: Organic compounds
• Superclass: Organic acids and derivatives
• Classe: Carboxylic acids and derivatives
• Subclass: Amino acids, peptides, and analogues
• Intermediate Tree Nodes: Amino acids and derivatives
• Direct Parent: Alpha amino acids and derivatives
• Alternative Parents: Phenylacetamides Phenoxy compounds Phenol ethers Chlorobenzenes Aryl chlorides Tertiary carboxylic acid amides Secondary carboxylic acid amides Secondary alcohols Azetidines Amidines Azacyclic compounds Organochlorides Carbonyl compounds Organofluorides Alkyl fluorides Organopnictogen compounds Aromatic alcohols Hydrocarbon derivatives Organic oxides
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Alpha-amino acid or derivatives - Phenylacetamide - Phenoxy compound - Phenol ether - Chlorobenzene - Halobenzene - Aryl chloride - Aryl halide - Monocyclic benzene moiety - Benzenoid - Tertiary carboxylic acid amide - Azetidine - Carboxamide group - Secondary alcohol - Secondary carboxylic acid amide - Organoheterocyclic compound - Amidine - Azacycle - Organochloride - Organohalogen compound - Alkyl halide - Hydrocarbon derivative - Alkyl fluoride - Carbonyl group - Organic oxide - Alcohol - Organopnictogen compound - Organic oxygen compound - Organic nitrogen compound - Aromatic alcohol - Organofluoride - Organonitrogen compound - Organooxygen compound - Aromatic heteromonocyclic compound
• Descrizione: This compound belongs to the class of organic compounds known as alpha amino acids and derivatives. These are amino acids in which the amino group is attached to the carbon atom immediately adjacent to the carboxylate group (alpha carbon), or a derivative thereof.
• External Descriptors: Not available

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

Domande frequenti

What is Moligand??

Moligand? is one of Aladdin Scientific's premium product lines, formulated for high-purity applications across multiple workflows. Compared to standard grades in the same workflow, Moligand? products typically offer tighter specifications, more rigorous QC, and stronger lot-to-lot consistency.

How should this product be stored?

Store at room temperature.

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

The CAS Number is 433937-93-0, the molecular formula is C22H23ClF2N4O5, and the molecular weight is 496.9 g/mol. InChIKey XSNMGLZVFNDDPW-ZWKOTPCHSA-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.