Rentiapril - Moligand™, ≥99% , CAS No.80830-42-8

CAS: 80830-42-8 Cat. No.: R650450 Molecular Weight: 313.39 PubChem CID: 71244

GRADE & PURITY Moligand™, ≥99%

Synonyms

BRN 5762860 | (2R,4R)-2-(2-hydroxyphenyl)-3-(3-sulfanylpropanoyl)-1,3-thiazolidine-4-carboxylic acid | 4-Thiazolidinecarboxylicacid, 2-(2-hydroxyphenyl)-3-(3-mercapto-1-oxopropyl)-, (2R,4R)- | RENTIAPRIL [JAN] | 1-methyl-4-thioxanthen-9-ylidenepiperidine

Storage

Protected from light,Store at -20°C,Argon charged

Shipped In

Ice chest + Ice pads

Overview

Rentiapril is an orally active angiotensin converting enzyme (ACE) inhibitor with antihypertensive activity

Form:Solid

IC50& Target:Angiotensin converting enzyme

Specifications

Synonyms

BRN 5762860 | (2R, 4R)-2-(2-hydroxyphenyl)-3-(3-sulfanylpropanoyl)-1, 3-thiazolidine-4-carboxylic acid | 4-Thiazolidinecarboxylicacid, 2-(2-hydroxyphenyl)-3-(3-mercapto-1-oxopropyl)-, (2R, 4R)- | RENTIAPRIL [JAN] | 1-methyl-4-thioxanthen-9-ylidenepiperidine

Specifications & Purity

Moligand™, ≥99%

Biochemical and Physiological Mechanisms

Rentiapril is an orally active angiotensin converting enzyme (ACE) inhibitor with antihypertensive activity.

Storage

Protected from light, Store at -20°C, Argon charged

Shipped In

Ice chest + Ice pads

This product requires cold chain shipping. Ground and other economy services are not available.

Grade

Moligand™

Action Type

INHIBITOR

Purity

≥99%

Names and Identifiers

• Canonical Smiles: C1C(N(C(S1)C2=CC=CC=C2O)C(=O)CCS)C(=O)O
• IUPAC Name: (2R,4R)-2-(2-hydroxyphenyl)-3-(3-sulfanylpropanoyl)-1,3-thiazolidine-4-carboxylic acid
• InChIKey: BSHDUMDXSRLRBI-JOYOIKCWSA-N
• INCHI: 1S/C13H15NO4S2/c15-10-4-2-1-3-8(10)12-14(11(16)5-6-19)9(7-20-12)13(17)18/h1-4,9,12,15,19H,5-7H2,(H,17,18)/t9-,12+/m0/s1
• Isomeric SMILES: C1[C@H](N([C@H](S1)C2=CC=CC=C2O)C(=O)CCS)C(=O)O
• Alternate CAS: 80830-42-8
• PubChem CID: 71244
• MeSH Entry Terms: 2-(2'-hydroxyphenyl)-3-(3-mercaptopropanoyl)-4-thiazolidine carboxylic acid;rentiapril;rentiapril, (2R-cis)-isomer;SA 446;SA-446
• Molecular Weight: 313.39

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organic acids and derivatives
    • Class Carboxylic acids and derivatives
      • Subclass Amino acids, peptides, and analogues
        • Level5 Amino acids and derivatives
          • Level6 Alpha amino acids and derivatives
            • Level7 N-acyl-alpha amino acids and derivatives
              • Level8 N-acyl-alpha amino acids
                • Level9 N-acyl-L-alpha-amino acids

• Kingdom: Organic compounds
• Superclass: Organic acids and derivatives
• Class: Carboxylic acids and derivatives
• Subclass: Amino acids, peptides, and analogues
• Intermediate Tree Nodes: Amino acids and derivatives - Alpha amino acids and derivatives - N-acyl-alpha amino acids and derivatives - N-acyl-alpha amino acids
• Direct Parent: N-acyl-L-alpha-amino acids
• Alternative Parents: 1-hydroxy-4-unsubstituted benzenoids 1-hydroxy-2-unsubstituted benzenoids Benzene and substituted derivatives Thiazolidines Tertiary carboxylic acid amides Monocarboxylic acids and derivatives Dialkylthioethers Carboxylic acids Azacyclic compounds Alkylthiols Organopnictogen compounds Organonitrogen compounds Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: N-acyl-l-alpha-amino acid - 1-hydroxy-4-unsubstituted benzenoid - 1-hydroxy-2-unsubstituted benzenoid - Phenol - Monocyclic benzene moiety - Benzenoid - Tertiary carboxylic acid amide - Thiazolidine - Carboxamide group - Alkylthiol - Carboxylic acid - Monocarboxylic acid or derivatives - Thioether - Azacycle - Dialkylthioether - Organoheterocyclic compound - Organosulfur compound - Organooxygen compound - Organonitrogen compound - Organopnictogen compound - Organic oxide - Hydrocarbon derivative - Carbonyl group - Organic oxygen compound - Organic nitrogen compound - Aromatic heteromonocyclic compound
• Description: This compound belongs to the class of organic compounds known as n-acyl-l-alpha-amino acids. These are n-acylated alpha amino acids which have the L-configuration of the alpha-carbon atom.
• 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

Associated Targets(Human)

ACE Tclin Angiotensin-converting enzyme (1 Activities)

Discover Target: ACE

Activity Type	Activity Value -log(M)	Mechanism of Action	Activity Reference	Publications (PubMed IDs)

Mechanisms of Action

Chemical and Physical Properties

• Solubility: DMSO : 200 mg/mL (638.18 mM; Need ultrasonic)
• Sensitivity: light sensitive; air sensitive
• Molecular Weight: 313.400 g/mol
• XLogP3: 1.300
• Hydrogen Bond Donor Count: 3
• Hydrogen Bond Acceptor Count: 6
• Rotatable Bond Count: 4
• Exact Mass: 313.044 Da
• Monoisotopic Mass: 313.044 Da
• Topological Polar Surface Area: 104.000 Ų
• Heavy Atom Count: 20
• Formal Charge: 0
• Complexity: 379.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 2
• Undefined Atom Stereocenter Count: 0
• Defined Bond Stereocenter Count: 0
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 0
• Covalently-Bonded Unit Count: 1