Ethyl 3-amino-2-hydroxy-2-methylpropanoate - ≥95% , CAS No.876269-47-5

CAS: 876269-47-5 Cat. No.: E972295 Formule: C₆H₁₃NO₃ Poids moléculaire: 147.17 PubChem CID: 55290908

QUALITÉ & PURETÉ ≥95%

Storage

Room temperature

Spécifications

Spécifications et pureté

≥95%

Conditions de stockage de stockage

Room temperature

Pureté

≥95%

Noms et identifiants

Sourires canoniques

CCOC(=O)C(C)(CN)O

IUPAC Name

ethyl 3-amino-2-hydroxy-2-methylpropanoate

InChIKey

UXCYYPNKUKBHAE-UHFFFAOYSA-N

INCHI

1S/C6H13NO3/c1-3-10-5(8)6(2,9)4-7/h9H,3-4,7H2,1-2H3

Isomères SMILES

CCOC(=O)C(C)(CN)O

PubChem CID

55290908

Poids moléculaire

147.17

Taxonomic Classification

Taxonomy Tree

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

Propriétés chimiques et physiques

• Poids moléculaire: 147.170 g/mol
• XLogP3: -0.900
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 4
• Exact Mass: 147.09 Da
• Monoisotopic Mass: 147.09 Da
• Topological Polar Surface Area: 72.600 Ų
• Heavy Atom Count: 10
• Formal Charge: 0
• Complexity: 126.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• Undefined Atom Stereocenter Count: 1
• Defined Bond Stereocenter Count: 0
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 0
• Covalently-Bonded Unit Count: 1