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Basic Description
| Specifications & Purity | ≥97% |
|---|
Taxonomic Classification
Taxonomy Tree
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Kingdom
Organic compounds
- Superclass Organic acids and derivatives
| 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 | N-acyl-alpha amino acids and derivatives |
| Alternative Parents | Alpha amino acid esters Fatty acid esters Beta-keto acids and derivatives 1,3-dicarbonyl compounds Acetamides Secondary carboxylic acid amides Ketones Carboxylic acid esters Monocarboxylic acids and derivatives Organopnictogen compounds Organonitrogen compounds Organic oxides Hydrocarbon derivatives |
| Molecular Framework | Aliphatic acyclic compounds |
| Substituents | Alpha-amino acid ester - N-acyl-alpha amino acid or derivatives - Beta-keto acid - Fatty acid ester - Keto acid - Fatty acyl - 1,3-dicarbonyl compound - Acetamide - Carboxamide group - Carboxylic acid ester - Ketone - Secondary carboxylic acid amide - Monocarboxylic acid or derivatives - Organic oxygen compound - Organic oxide - Organopnictogen compound - Organic nitrogen compound - Hydrocarbon derivative - Organonitrogen compound - Organooxygen compound - Carbonyl group - Aliphatic acyclic compound |
| Description | This compound belongs to the class of organic compounds known as n-acyl-alpha amino acids and derivatives. These are compounds containing an alpha amino acid (or a derivative thereof) which bears an acyl group at its terminal nitrogen atom. |
| External Descriptors | Not available |
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Names and Identifiers
| IUPAC Name | ethyl 2-acetamido-3-oxobutanoate |
|---|---|
| INCHI | InChI=1S/C8H13NO4/c1-4-13-8(12)7(5(2)10)9-6(3)11/h7H,4H2,1-3H3,(H,9,11) |
| InChIKey | YUXXFBQECDBUIB-UHFFFAOYSA-N |
| Smiles | CCOC(=O)C(C(=O)C)NC(=O)C |
| Isomeric SMILES | CCOC(=O)C(C(=O)C)NC(=O)C |
| Alternate CAS | 5431-93-6 |
| PubChem CID | 224840 |
| NSC Number | 13664 |
Certificates（CoA,COO,BSE/TSE and Analysis Chart)
C of A & Other Certificates(BSE/TSE, COO):
Analytical Chart:
Chemical and Physical Properties
| Molecular Weight | 187.190 g/mol |
|---|---|
| XLogP3 | -0.200 |
| Hydrogen Bond Donor Count | 1 |
| Hydrogen Bond Acceptor Count | 4 |
| Rotatable Bond Count | 5 |
| Exact Mass | 187.084 Da |
| Monoisotopic Mass | 187.084 Da |
| Topological Polar Surface Area | 72.500 Ų |
| Heavy Atom Count | 13 |
| Formal Charge | 0 |
| Complexity | 224.000 |
| 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 |
Solution Calculators
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