(R)-tert-Butyl 2-amino-3-hydroxypropanoate - ≥97% , CAS No.948296-15-9

CAS: 948296-15-9 Cat. No.: R1344916 Molecular Weight: 161.2

GRADE & PURITY ≥97%

Storage

Room temperature

Specifications

Specifications & Purity

≥97%

Storage

Room temperature

Purity

≥97%

Names and Identifiers

• Canonical Smiles: CC(C)(C)OC(=O)[C@@H](CO)N
• IUPAC Name: tert-butyl (2R)-2-amino-3-hydroxypropanoate
• InChIKey: XHWXHVOIWMNRLH-RXMQYKEDSA-N
• INCHI: 1S/C7H15NO3/c1-7(2,3)11-6(10)5(8)4-9/h5,9H,4,8H2,1-3H3/t5-/m1/s1
• Molecular Weight: 161.2

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organic acids and derivatives
    • Class 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
• Class: 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 Carboxylic acid esters Monocarboxylic acids and derivatives Primary alcohols Organic oxides Monoalkylamines Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aliphatic acyclic compounds
• Substituents: Alpha-amino acid ester - Serine or derivatives - Beta-hydroxy acid - Hydroxy acid - Carboxylic acid ester - Monocarboxylic acid or derivatives - Primary alcohol - Organooxygen compound - Organonitrogen compound - Alcohol - Primary aliphatic amine - Hydrocarbon derivative - Organic oxide - Carbonyl group - Organic oxygen compound - Amine - Organic nitrogen compound - Primary amine - Aliphatic acyclic compound
• Description: 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

Chemical and Physical Properties

• Molecular Weight: 161.200 g/mol
• XLogP3: -0.500
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 4
• Exact Mass: 161.105 Da
• Monoisotopic Mass: 161.105 Da
• Topological Polar Surface Area: 72.600 Ų
• Heavy Atom Count: 11
• Formal Charge: 0
• Complexity: 139.000
• 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