N-[2-chloro-1-(3,4,5-trihydroxy-6-methylsulfanyloxan-2-yl)propyl]-4-ethylpiperidine-2-carboxamide , CAS No.5260105

CAS: 5260105 Cat. No.: N929207 Molecular Weight: 411.000

Storage

Room temperature

Specifications

Storage

Room temperature

Names and Identifiers

• Canonical Smiles: CCC1CCNC(C1)C(=O)NC(C2C(C(C(C(O2)SC)O)O)O)C(C)Cl
• IUPAC Name: N-[2-chloro-1-(3,4,5-trihydroxy-6-methylsulfanyloxan-2-yl)propyl]-4-ethylpiperidine-2-carboxamide
• InChIKey: HBJOXQRURQPDEX-UHFFFAOYSA-N
• INCHI: 1S/C17H31ClN2O5S/c1-4-9-5-6-19-10(7-9)16(24)20-11(8(2)18)15-13(22)12(21)14(23)17(25-15)26-3/h8-15,17,19,21-23H,4-7H2,1-3H3,(H,20,24)
• Molecular Weight: 411.000

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 acid amides

• 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
• Direct Parent: Alpha amino acid amides
• Alternative Parents: Thioglycosides Piperidinecarboxamides Oxanes Monosaccharides Monothioacetals Secondary carboxylic acid amides Secondary alcohols Sulfenyl compounds Polyols Oxacyclic compounds Azacyclic compounds Dialkylamines Hydrocarbon derivatives Organic oxides Carbonyl compounds Organochlorides Alkyl chlorides
• Molecular Framework: Aliphatic heteromonocyclic compounds
• Substituents: Alpha-amino acid amide - Glycosyl compound - S-glycosyl compound - 2-piperidinecarboxamide - Piperidinecarboxamide - Monosaccharide - Oxane - Piperidine - Monothioacetal - Secondary carboxylic acid amide - Secondary alcohol - Carboxamide group - Oxacycle - Secondary amine - Polyol - Azacycle - Organoheterocyclic compound - Sulfenyl compound - Secondary aliphatic amine - Alkyl chloride - Organonitrogen compound - Organochloride - Organohalogen compound - Organooxygen compound - Alcohol - Organic oxygen compound - Organosulfur compound - Carbonyl group - Amine - Organic nitrogen compound - Alkyl halide - Organic oxide - Hydrocarbon derivative - Aliphatic heteromonocyclic compound
• Description: This compound belongs to the class of organic compounds known as alpha amino acid amides. These are amide derivatives of alpha amino acids.
• 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: 411.000 g/mol
• XLogP3: 1.700
• Hydrogen Bond Donor Count: 5
• Hydrogen Bond Acceptor Count: 7
• Rotatable Bond Count: 6
• Exact Mass: 410.164 Da
• Monoisotopic Mass: 410.164 Da
• Topological Polar Surface Area: 136.000 Ų
• Heavy Atom Count: 26
• Formal Charge: 0
• Complexity: 474.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• Undefined Atom Stereocenter Count: 9
• Defined Bond Stereocenter Count: 0
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 0
• Covalently-Bonded Unit Count: 1