1,1-Dimethylethyl N-((1R,2S,5S)-2-azido-5-((dimethylamino)carbonyl)cyclohexyl)carbamate , CAS No.480450-69-9

CAS: 480450-69-9 Cat. No.: D963393 Peso molecular: 311.380

Storage

Room temperature

Specifications

Condiciones de almacenamiento de almacenamiento

Room temperature

Nombres e identificadores

• Sonrisas canónicas: CC(C)(C)OC(=O)N[C@@H]1C[C@H](CC[C@@H]1N=[N+]=[N-])C(=O)N(C)C
• IUPAC Name: tert-butyl N-[(1R,2S,5S)-2-azido-5-(dimethylcarbamoyl)cyclohexyl]carbamate
• InChIKey: LVJZCKRMMBTVNC-GARJFASQSA-N
• INCHI: 1S/C14H25N5O3/c1-14(2,3)22-13(21)16-11-8-9(12(20)19(4)5)6-7-10(11)17-18-15/h9-11H,6-8H2,1-5H3,(H,16,21)/t9-,10-,11+/m0/s1
• Peso molecular: 311.380

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organic acids and derivatives
    • Clase Carboxylic acids and derivatives
      • Subclass Amino acids, peptides, and analogues
        • Level5 Amino acids and derivatives
          • Level6 Gamma amino acids and derivatives

• Kingdom: Organic compounds
• Superclass: Organic acids and derivatives
• Clase: Carboxylic acids and derivatives
• Subclass: Amino acids, peptides, and analogues
• Intermediate Tree Nodes: Amino acids and derivatives
• Direct Parent: Gamma amino acids and derivatives
• Alternative Parents: Tertiary carboxylic acid amides Carbamate esters Tertiary amines Azo imides Azo compounds Organic zwitterions Organic salts Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aliphatic homomonocyclic compounds
• Substituents: Gamma amino acid or derivatives - Tertiary carboxylic acid amide - Carbamic acid ester - Azo compound - Azo imide - Carboxamide group - Tertiary amine - Amine - Organic zwitterion - Organic salt - Organooxygen compound - Organonitrogen compound - Hydrocarbon derivative - Organic oxide - Carbonyl group - Organic oxygen compound - Organic nitrogen compound - Aliphatic homomonocyclic compound
• Descripción: This compound belongs to the class of organic compounds known as gamma amino acids and derivatives. These are amino acids having a (-NH2) group attached to the gamma 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

Propiedades químicas y físicas

• Peso molecular: 311.380 g/mol
• XLogP3: 2.200
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 5
• Exact Mass: 311.196 Da
• Monoisotopic Mass: 311.196 Da
• Topological Polar Surface Area: 73.000 Ų
• Heavy Atom Count: 22
• Formal Charge: 0
• Complexity: 466.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 3
• 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