Acetyl-O-acetyl-L-threonine - ≥95% , CAS No.137197-06-9

CAS: 137197-06-9 Cat. No.: A354231 Peso molecular: 203.19

GRADE & PURITY ≥95%

Synonyms

Acetyl-O-acetyl-L-threonine | N,O-diacetyl-l-threonine | DTXSID40427398 | SCHEMBL8847352 | (2S,3R)-2-acetamido-3-acetyloxybutanoic acid | Ac-Thr(Ac)-OH | AKOS025294429

Storage

Room temperature

Shipped In

Normal

Specifications

Sinónimos

Acetyl-O-acetyl-L-threonine | N, O-diacetyl-l-threonine | DTXSID40427398 | SCHEMBL8847352 | (2S, 3R)-2-acetamido-3-acetyloxybutanoic acid | Ac-Thr(Ac)-OH | AKOS025294429

Especificaciones y pureza

≥95%

Condiciones de almacenamiento de almacenamiento

Room temperature

Enviado en

Normal

Pureza

≥95%

Nombres e identificadores

• Pubchem Sid: 488196159
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/488196159
• Sonrisas canónicas: CC(C(C(=O)O)NC(=O)C)OC(=O)C
• IUPAC Name: (2S,3R)-2-acetamido-3-acetyloxybutanoic acid
• InChIKey: FHYSLJXFHVWFLV-FBCQKBJTSA-N
• INCHI: 1S/C8H13NO5/c1-4(14-6(3)11)7(8(12)13)9-5(2)10/h4,7H,1-3H3,(H,9,10)(H,12,13)/t4-,7+/m1/s1
• Isómeros SMILES: C[C@H]([C@@H](C(=O)O)NC(=O)C)OC(=O)C
• Peso molecular: 203.19
• Reaxy-Rn: 57172264
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=57172264&ln=

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 Alpha amino acids and derivatives
            • Level7 N-acyl-alpha amino acids and derivatives
              • Level8 N-acyl-alpha amino acids
                • Level9 N-acyl-L-alpha-amino acids

• 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 - Alpha amino acids and derivatives - N-acyl-alpha amino acids and derivatives - N-acyl-alpha amino acids
• Direct Parent: N-acyl-L-alpha-amino acids
• Alternative Parents: Fatty acids and conjugates Dicarboxylic acids and derivatives Acetamides Secondary carboxylic acid amides Carboxylic acid esters Carboxylic acids Organopnictogen compounds Organonitrogen compounds Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aliphatic acyclic compounds
• Substituents: N-acyl-l-alpha-amino acid - Dicarboxylic acid or derivatives - Fatty acid - Acetamide - Carboxamide group - Carboxylic acid ester - Secondary carboxylic acid amide - Carboxylic acid - Organic oxide - Organooxygen compound - Organonitrogen compound - Organopnictogen compound - Organic oxygen compound - Organic nitrogen compound - Carbonyl group - Hydrocarbon derivative - Aliphatic acyclic compound
• Descripción: This compound belongs to the class of organic compounds known as n-acyl-l-alpha-amino acids. These are n-acylated alpha amino acids which have the L-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

Propiedades químicas y físicas

• Peso molecular: 203.190 g/mol
• XLogP3: -0.500
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 5
• Exact Mass: 203.079 Da
• Monoisotopic Mass: 203.079 Da
• Topological Polar Surface Area: 92.700 Ų
• Heavy Atom Count: 14
• Formal Charge: 0
• Complexity: 250.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 2
• 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