H-beta-HoGlu(OtBu)-OH - ≥97% , CAS No.1275612-13-9

CAS: 1275612-13-9 Cat. No.: H1034762 Peso molecular: 217.26 PubChem CID: 91895511

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: CC(C)(C)OC(=O)CCC(CC(=O)O)N
• IUPAC Name: (3S)-3-amino-6-[(2-methylpropan-2-yl)oxy]-6-oxohexanoic acid
• InChIKey: KTBUSUJXAJYYFG-ZETCQYMHSA-N
• INCHI: 1S/C10H19NO4/c1-10(2,3)15-9(14)5-4-7(11)6-8(12)13/h7H,4-6,11H2,1-3H3,(H,12,13)/t7-/m0/s1
• Isómeros SMILES: CC(C)(C)OC(=O)CC[C@@H](CC(=O)O)N
• PubChem CID: 91895511
• Peso molecular: 217.26

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 Beta 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: Beta amino acids and derivatives
• Alternative Parents: Medium-chain fatty acids Fatty acid esters Branched fatty acids Amino fatty acids Dicarboxylic acids and derivatives Carboxylic acid esters Amino acids Carboxylic acids Organic oxides Monoalkylamines Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aliphatic acyclic compounds
• Substituents: Beta amino acid or derivatives - Medium-chain fatty acid - Amino fatty acid - Branched fatty acid - Fatty acid ester - Fatty acyl - Dicarboxylic acid or derivatives - Amino acid - Carboxylic acid ester - Carboxylic acid - Amine - Primary aliphatic amine - Organonitrogen compound - Organooxygen compound - Primary amine - Hydrocarbon derivative - Carbonyl group - Organic oxide - Organic oxygen compound - Organic nitrogen compound - Aliphatic acyclic compound
• Descripción: This compound belongs to the class of organic compounds known as beta amino acids and derivatives. These are amino acids having a (-NH2) group attached to the beta 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: 217.260 g/mol
• XLogP3: -2.300
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 7
• Exact Mass: 217.131 Da
• Monoisotopic Mass: 217.131 Da
• Topological Polar Surface Area: 89.600 Ų
• Heavy Atom Count: 15
• Formal Charge: 0
• Complexity: 232.000
• 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