N-N-Butyryl-D-glucosamine - ≥97% , CAS No.5441-12-3

CAS: 5441-12-3 Cat. No.: N997338 Peso molecular: 249.26 PubChem CID: 9881405

GRADE & PURITY ≥97%

Storage

Room temperature

Specifications

Especificaciones y pureza

≥97%

Condiciones de almacenamiento de almacenamiento

Room temperature

Pureza

≥97%

Nombres e identificadores

• Sonrisas canónicas: CCCC(=O)NC1C(C(C(OC1O)CO)O)O
• IUPAC Name: N-[(3R,4R,5S,6R)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]butanamide
• InChIKey: RPJMPMDUKSRLLF-MEVVYUPBSA-N
• INCHI: 1S/C10H19NO6/c1-2-3-6(13)11-7-9(15)8(14)5(4-12)17-10(7)16/h5,7-10,12,14-16H,2-4H2,1H3,(H,11,13)/t5-,7-,8-,9-,10?/m1/s1
• Isómeros SMILES: CCCC(=O)N[C@@H]1[C@H]([C@@H]([C@H](OC1O)CO)O)O
• PubChem CID: 9881405
• Peso molecular: 249.26

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organic oxygen compounds
    • Clase Organooxygen compounds
      • Subclass Carbohydrates and carbohydrate conjugates
        • Level5 Aminosaccharides
          • Level6 Amino sugars
            • Level7 Acylaminosugars

• Kingdom: Organic compounds
• Superclass: Organic oxygen compounds
• Clase: Organooxygen compounds
• Subclass: Carbohydrates and carbohydrate conjugates
• Intermediate Tree Nodes: Aminosaccharides - Amino sugars
• Direct Parent: Acylaminosugars
• Alternative Parents: N-acyl-alpha-hexosamines Hexoses Oxanes N-acyl amines Secondary carboxylic acid amides Secondary alcohols Hemiacetals 1,2-diols Oxacyclic compounds Primary alcohols Organonitrogen compounds Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aliphatic heteromonocyclic compounds
• Substituents: Acylaminosugar - N-acyl-alpha-hexosamine - Hexose monosaccharide - Fatty amide - Monosaccharide - Fatty acyl - N-acyl-amine - Oxane - 1,2-diol - Carboxamide group - Hemiacetal - Secondary carboxylic acid amide - Secondary alcohol - Organoheterocyclic compound - Oxacycle - Carboxylic acid derivative - Polyol - Hydrocarbon derivative - Alcohol - Organic oxide - Organic nitrogen compound - Organonitrogen compound - Carbonyl group - Primary alcohol - Aliphatic heteromonocyclic compound
• Descripción: This compound belongs to the class of organic compounds known as acylaminosugars. These are organic compounds containing a sugar linked to a chain through N-acyl group.
• 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

Propiedades químicas y físicas

• Peso molecular: 249.260 g/mol
• XLogP3: -0.900
• Hydrogen Bond Donor Count: 5
• Hydrogen Bond Acceptor Count: 6
• Rotatable Bond Count: 4
• Exact Mass: 249.121 Da
• Monoisotopic Mass: 249.121 Da
• Topological Polar Surface Area: 119.000 Ų
• Heavy Atom Count: 17
• Formal Charge: 0
• Complexity: 261.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 4
• Undefined Atom Stereocenter Count: 1
• Defined Bond Stereocenter Count: 0
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 0
• Covalently-Bonded Unit Count: 1