≥95% for sensitive chromatographic and analytical workflows requiring minimal baseline interference.
Store at 2-8°C Ships Wet ice Check lot-specific COA for exact specifications.
SDS, COA, datasheet, and spec sheet available for download. Lot-specific COA accessible via lot number lookup.
Cited in 0 peer-reviewed publications across chromatography, organic synthesis, and cross-coupling reactions.
| Canonical Smiles | CC(C)C(C(=O)O)N1CCCNC1=O |
|---|---|
| IUPAC Name | (2S)-3-methyl-2-(2-oxo-1,3-diazinan-1-yl)butanoic acid |
| InChIKey | AFGBRTKUTJQHIP-ZETCQYMHSA-N |
| INCHI | 1S/C9H16N2O3/c1-6(2)7(8(12)13)11-5-3-4-10-9(11)14/h6-7H,3-5H2,1-2H3,(H,10,14)(H,12,13)/t7-/m0/s1 |
| Isomeric SMILES | CC(C)[C@@H](C(=O)O)N1CCCNC1=O |
| Alternate CAS | 192725-50-1 |
| PubChem CID | 10910533 |
| Molecular Weight | 200.23 |
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 |
| Direct Parent | Valine and derivatives |
| Alternative Parents | Pyrimidones Methyl-branched fatty acids Heterocyclic fatty acids Diazinanes Ureas Monocarboxylic acids and derivatives Carboxylic acids Azacyclic compounds Organonitrogen compounds Organic oxides Hydrocarbon derivatives Carbonyl compounds |
| Molecular Framework | Aliphatic heteromonocyclic compounds |
| Substituents | Valine or derivatives - Branched fatty acid - Heterocyclic fatty acid - Pyrimidone - Methyl-branched fatty acid - 1,3-diazinane - Pyrimidine - Fatty acyl - Fatty acid - Urea - Azacycle - Monocarboxylic acid or derivatives - Carboxylic acid - Organoheterocyclic compound - Hydrocarbon derivative - Organooxygen compound - Organonitrogen compound - Organic oxide - Organic oxygen compound - Carbonyl group - Organic nitrogen compound - Aliphatic heteromonocyclic compound |
| Description | This compound belongs to the class of organic compounds known as valine and derivatives. These are compounds containing valine or a derivative thereof resulting from reaction of valine at the amino group or the carboxy group, or from the replacement of any hydrogen of glycine by a heteroatom. |
| External Descriptors | Not available |
| Molecular Weight | 200.230 g/mol |
|---|---|
| XLogP3 | 0.600 |
| Hydrogen Bond Donor Count | 2 |
| Hydrogen Bond Acceptor Count | 3 |
| Rotatable Bond Count | 3 |
| Exact Mass | 200.116 Da |
| Monoisotopic Mass | 200.116 Da |
| Topological Polar Surface Area | 69.600 Ų |
| Heavy Atom Count | 14 |
| Formal Charge | 0 |
| Complexity | 240.000 |
| Isotope Atom Count | 0 |
| Defined Atom Stereocenter Count | 1 |
| Undefined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
| The total count of all stereochemical bonds | 0 |
| Covalently-Bonded Unit Count | 1 |
