Cindunistat , CAS No.364067-22-1

CAS: 364067-22-1 Cat. No.: C1326248 Molecular Weight: 219.31

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

Specifications

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

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

Action Type

INHIBITOR

Names and Identifiers

• Canonical Smiles: CC(=NCCSC[C@@](C)(C(=O)O)N)N
• IUPAC Name: (2R)-2-amino-3-[2-(1-aminoethylideneamino)ethylsulfanyl]-2-methylpropanoic acid
• InChIKey: NWBJAUFHPXRBKI-QMMMGPOBSA-N
• INCHI: 1S/C8H17N3O2S/c1-6(9)11-3-4-14-5-8(2,10)7(12)13/h3-5,10H2,1-2H3,(H2,9,11)(H,12,13)/t8-/m0/s1
• Molecular Weight: 219.31

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 Alpha amino acids
              • Level8 D-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 - Alpha amino acids
• Direct Parent: D-alpha-amino acids
• Alternative Parents: Amino acids Sulfenyl compounds Propargyl-type 1,3-dipolar organic compounds Monocarboxylic acids and derivatives Dialkylthioethers Carboxylic acids Carboximidamides Carboxamidines Organic oxides Monoalkylamines Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aliphatic acyclic compounds
• Substituents: D-alpha-amino acid - Amino acid - Amidine - Carboxylic acid amidine - Carboxylic acid - Monocarboxylic acid or derivatives - Thioether - Carboximidamide - Sulfenyl compound - Propargyl-type 1,3-dipolar organic compound - Organic 1,3-dipolar compound - Dialkylthioether - Primary amine - Organosulfur compound - Amine - Primary aliphatic amine - Carbonyl group - Organonitrogen compound - Organooxygen compound - Organic nitrogen compound - Hydrocarbon derivative - Organic oxygen compound - Organic oxide - Aliphatic acyclic compound
• Description: This compound belongs to the class of organic compounds known as d-alpha-amino acids. These are alpha amino acids which have the D-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

Chemical and Physical Properties

• Molecular Weight: 219.310 g/mol
• XLogP3: -3.500
• Hydrogen Bond Donor Count: 3
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 6
• Exact Mass: 219.104 Da
• Monoisotopic Mass: 219.104 Da
• Topological Polar Surface Area: 127.000 Ų
• Heavy Atom Count: 14
• Formal Charge: 0
• Complexity: 233.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 1
• 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