(R)-Ethyl 2-((tert-butoxycarbonyl)amino)-3-hydroxypropanoate - ≥95% , CAS No.1146954-88-2

CAS: 1146954-88-2 Cat. No.: E727710 Peso molecular: 233.26 PubChem CID: 13819296

GRADE & PURITY ≥95%

Storage

Room temperature

Specifications

Especificaciones y pureza

≥95%

Condiciones de almacenamiento de almacenamiento

Room temperature

Pureza

≥95%

Nombres e identificadores

• Sonrisas canónicas: CCOC(=O)C(CO)NC(=O)OC(C)(C)C
• IUPAC Name: ethyl (2R)-3-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
• InChIKey: YNMDDOYAIULGRO-SSDOTTSWSA-N
• INCHI: 1S/C10H19NO5/c1-5-15-8(13)7(6-12)11-9(14)16-10(2,3)4/h7,12H,5-6H2,1-4H3,(H,11,14)/t7-/m1/s1
• Isómeros SMILES: CCOC(=O)[C@@H](CO)NC(=O)OC(C)(C)C
• CAS alternativo: 1146954-88-2
• PubChem CID: 13819296
• Peso molecular: 233.26

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 Alpha amino acids and derivatives
            • Level7 Alpha amino acid esters

• 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
• Direct Parent: Alpha amino acid esters
• Alternative Parents: Serine and derivatives Beta hydroxy acids and derivatives Carbamate esters Carboxylic acid esters Monocarboxylic acids and derivatives Primary alcohols Organonitrogen compounds Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aliphatic acyclic compounds
• Substituents: Alpha-amino acid ester - Serine or derivatives - Beta-hydroxy acid - Hydroxy acid - Carbamic acid ester - Carboxylic acid ester - Monocarboxylic acid or derivatives - Alcohol - Organooxygen compound - Organonitrogen compound - Primary alcohol - Hydrocarbon derivative - Organic oxide - Carbonyl group - Organic oxygen compound - Organic nitrogen compound - Aliphatic acyclic compound
• Descripción: This compound belongs to the class of organic compounds known as alpha amino acid esters. These are ester 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

Propiedades químicas y físicas

• Peso molecular: 233.260 g/mol
• XLogP3: 0.600
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 7
• Exact Mass: 233.126 Da
• Monoisotopic Mass: 233.126 Da
• Topological Polar Surface Area: 84.900 Ų
• Heavy Atom Count: 16
• Formal Charge: 0
• Complexity: 246.000
• 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