| Canonical Smiles | C(C(C(=O)O)NC(=O)CCl)O |
|---|---|
| IUPAC Name | 2-[(2-chloroacetyl)amino]-3-hydroxypropanoic acid |
| InChIKey | SGCJRDDJGFXEAB-UHFFFAOYSA-N |
| INCHI | 1S/C5H8ClNO4/c6-1-4(9)7-3(2-8)5(10)11/h3,8H,1-2H2,(H,7,9)(H,10,11) |
| Isomeric SMILES | C(C(C(=O)O)NC(=O)CCl)O |
| Molecular Weight | 181.57 |
| Reaxy-Rn | 1725867 |
| Reaxys-RN_link_address | https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=1725867&ln= |
Comprehensive hazard, handling, storage, and regulatory compliance document.
Download SDS →Lot-specific quality data. Enter your lot number to retrieve the exact COA.
Look up COA →Full quality attributes and acceptance criteria for this grade.
View spec sheet →Taxonomy Tree
| 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 - N-acyl-alpha amino acids and derivatives |
| Direct Parent | N-acyl-alpha amino acids |
| Alternative Parents | Serine and derivatives Beta hydroxy acids and derivatives Chloroacetamides Secondary carboxylic acid amides Monocarboxylic acids and derivatives Carboxylic acids Primary alcohols Organopnictogen compounds Organonitrogen compounds Organochlorides Organic oxides Hydrocarbon derivatives Carbonyl compounds Alkyl chlorides |
| Molecular Framework | Aliphatic acyclic compounds |
| Substituents | N-acyl-alpha-amino acid - Serine or derivatives - Beta-hydroxy acid - Hydroxy acid - Chloroacetamide - Carboxamide group - Secondary carboxylic acid amide - Carboxylic acid - Monocarboxylic acid or derivatives - Organic oxide - Organooxygen compound - Organonitrogen compound - Organochloride - Organohalogen compound - Organopnictogen compound - Primary alcohol - Organic oxygen compound - Alcohol - Carbonyl group - Organic nitrogen compound - Alkyl halide - Alkyl chloride - Hydrocarbon derivative - Aliphatic acyclic compound |
| Description | 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 |
| Molecular Weight | 181.570 g/mol |
|---|---|
| XLogP3 | -0.900 |
| Hydrogen Bond Donor Count | 3 |
| Hydrogen Bond Acceptor Count | 4 |
| Rotatable Bond Count | 4 |
| Exact Mass | 181.014 Da |
| Monoisotopic Mass | 181.014 Da |
| Topological Polar Surface Area | 86.600 Ų |
| Heavy Atom Count | 11 |
| Formal Charge | 0 |
| Complexity | 161.000 |
| 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 |
