KT 362 , CAS No.105394-80-7

CAS: 105394-80-7 Cat. No.: K1228667 Molecular Weight: 516.6

Storage

Room temperature

Shipped In

Normal

Specifications

Storage

Room temperature

Shipped In

Normal

Action Type

ANTAGONIST

Names and Identifiers

• Canonical Smiles: COC1=C(C=C(C=C1)CCNCCC(=O)N2CCCSC3=CC=CC=C32)OC.C(=C/C(=O)O)\C(=O)O
• IUPAC Name: (E)-but-2-enedioic acid;1-(3,4-dihydro-2H-1,5-benzothiazepin-5-yl)-3-[2-(3,4-dimethoxyphenyl)ethylamino]propan-1-one
• InChIKey: YIVXAQUBENUHJC-WLHGVMLRSA-N
• INCHI: 1S/C22H28N2O3S.C4H4O4/c1-26-19-9-8-17(16-20(19)27-2)10-12-23-13-11-22(25)24-14-5-15-28-21-7-4-3-6-18(21)24;5-3(6)1-2-4(7)8/h3-4,6-9,16,23H,5,10-15H2,1-2H3;1-2H,(H,5,6)(H,7,8)/b;2-1+
• Molecular Weight: 516.6

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organic acids and derivatives
    • Class Carboxylic acids and derivatives
      • Subclass Dicarboxylic acids and derivatives

• Kingdom: Organic compounds
• Superclass: Organic acids and derivatives
• Class: Carboxylic acids and derivatives
• Subclass: Dicarboxylic acids and derivatives
• Intermediate Tree Nodes: Not available
• Direct Parent: Dicarboxylic acids and derivatives
• Alternative Parents: Unsaturated fatty acids Carboxylic acids Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Not available
• Substituents: Fatty acyl - Fatty acid - Unsaturated fatty acid - Dicarboxylic acid or derivatives - Carboxylic acid - Organic oxygen compound - Organic oxide - Hydrocarbon derivative - Organooxygen compound - Carbonyl group - Aromatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as dicarboxylic acids and derivatives. These are organic compounds containing exactly two carboxylic acid groups.
• 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

Chemical and Physical Properties

• Molecular Weight: 516.600 g/mol
• Hydrogen Bond Donor Count: 3
• Hydrogen Bond Acceptor Count: 9
• Rotatable Bond Count: 10
• Exact Mass: 516.193 Da
• Monoisotopic Mass: 516.193 Da
• Topological Polar Surface Area: 151.000 Ų
• Heavy Atom Count: 36
• Formal Charge: 0
• Complexity: 598.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• Undefined Atom Stereocenter Count: 0
• Defined Bond Stereocenter Count: 1
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 1
• Covalently-Bonded Unit Count: 2

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