| Sonrisas canónicas | CC(C)C(C(=O)O)NC(=O)CCl |
|---|---|
| IUPAC Name | 2-[(2-chloroacetyl)amino]-3-methylbutanoic acid |
| InChIKey | LJRISAYPKJORFZ-UHFFFAOYSA-N |
| INCHI | 1S/C7H12ClNO3/c1-4(2)6(7(11)12)9-5(10)3-8/h4,6H,3H2,1-2H3,(H,9,10)(H,11,12) |
| Isómeros SMILES | CC(C)C(C(=O)O)NC(=O)CCl |
| Peso molecular | 193.63 |
| Reaxy-Rn | 1725595 |
| Reaxys-RN_link_address | https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=1725595&ln= |
Comprehensive hazard, handling, storage, and regulatory compliance document.
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View spec sheet →Taxonomy Tree
| 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 - N-acyl-alpha amino acids and derivatives |
| Direct Parent | N-acyl-alpha amino acids |
| Alternative Parents | Valine and derivatives Methyl-branched fatty acids Halogenated fatty acids Chloroacetamides Secondary carboxylic acid amides Monocarboxylic acids and derivatives Carboxylic acids Organopnictogen compounds Organonitrogen compounds Organochlorides Organic oxides Hydrocarbon derivatives Carbonyl compounds Alkyl chlorides |
| Molecular Framework | Aliphatic acyclic compounds |
| Substituents | Valine or derivatives - N-acyl-alpha-amino acid - Branched fatty acid - Halogenated fatty acid - Methyl-branched fatty acid - Fatty acyl - Fatty acid - Chloroacetamide - Carboxamide group - Secondary carboxylic acid amide - Carboxylic acid - Monocarboxylic acid or derivatives - Alkyl chloride - Organonitrogen compound - Organochloride - Organohalogen compound - Organooxygen compound - Hydrocarbon derivative - Organic oxide - Organopnictogen compound - Organic oxygen compound - Carbonyl group - Organic nitrogen compound - Alkyl halide - Aliphatic acyclic compound |
| Descripción | This compound belongs to the class of organic compounds known as n-acyl-alpha amino acids. These are compounds containing an alpha amino acid which bears an acyl group at its terminal nitrogen atom. |
| External Descriptors | Not available |
| Punto de fusión (°C) | 130 °C |
|---|---|
| Peso molecular | 193.630 g/mol |
| XLogP3 | 1.100 |
| Hydrogen Bond Donor Count | 2 |
| Hydrogen Bond Acceptor Count | 3 |
| Rotatable Bond Count | 4 |
| Exact Mass | 193.051 Da |
| Monoisotopic Mass | 193.051 Da |
| Topological Polar Surface Area | 66.400 Ų |
| Heavy Atom Count | 12 |
| Formal Charge | 0 |
| Complexity | 181.000 |
| 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 |
