ETHYL SERINATE , CAS No.39978-59-1

CAS: 39978-59-1 Cat. No.: E690493 分子式: C₅H₁₁NO₃ 分子量: 133.15 PubChem CID: 410488

Storage

Room temperature

Specifications

保管条件

Room temperature

製品の性質

• ALogP: -1.1

名前と識別子

• カノニカル・スマイル: CCOC(=O)C(CO)N
• IUPAC Name: ethyl 2-amino-3-hydroxypropanoate
• InChIKey: GKCXXDSWWDWUHS-UHFFFAOYSA-N
• INCHI: 1S/C5H11NO3/c1-2-9-5(8)4(6)3-7/h4,7H,2-3,6H2,1H3
• 異性体SMILES: CCOC(=O)C(CO)N
• PubChem CID: 410488
• 分子量: 133.15

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organic acids and derivatives
    • 分類 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
• 分類: 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 Organopnictogen compounds 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 - Alcohol - Primary amine - Primary alcohol - Organooxygen compound - Organonitrogen compound - Hydrocarbon derivative - Primary aliphatic amine - Organic oxide - Organopnictogen compound - Carbonyl group - Organic oxygen compound - Amine - Organic nitrogen compound - Aliphatic acyclic compound
• 説明: 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

化学的性質と物理的性質

• 分子量: 133.150 g/mol
• XLogP3: -1.100
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 4
• Exact Mass: 133.074 Da
• Monoisotopic Mass: 133.074 Da
• Topological Polar Surface Area: 72.600 Ų
• Heavy Atom Count: 9
• Formal Charge: 0
• Complexity: 94.200
• 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