≥98% for sensitive chromatographic and analytical workflows requiring minimal baseline interference.
Room temperature Ships Normal 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.
| Pubchem Sid | 504764534 |
|---|---|
| Pubchem Sid Url | https://pubchem.ncbi.nlm.nih.gov/substance/504764534 |
| Canonical Smiles | COC(=O)CC(C(=O)O)NC(=O)OCC1=CC=CC=C1 |
| IUPAC Name | (2S)-4-methoxy-4-oxo-2-(phenylmethoxycarbonylamino)butanoic acid |
| InChIKey | PHMBNDDHIBIDRQ-JTQLQIEISA-N |
| INCHI | 1S/C13H15NO6/c1-19-11(15)7-10(12(16)17)14-13(18)20-8-9-5-3-2-4-6-9/h2-6,10H,7-8H2,1H3,(H,14,18)(H,16,17)/t10-/m0/s1 |
| Isomeric SMILES | COC(=O)C[C@@H](C(=O)O)NC(=O)OCC1=CC=CC=C1 |
| WGK Germany | 3 |
| PubChem CID | 7014888 |
| Molecular Weight | 281.26 |
| Beilstein | 6279422 |
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 | Aspartic acid and derivatives |
| Alternative Parents | Benzyloxycarbonyls Fatty acid methyl esters Dicarboxylic acids and derivatives Methyl esters Carbamate esters Carboxylic acids Organonitrogen compounds Organic oxides Hydrocarbon derivatives Carbonyl compounds |
| Molecular Framework | Aromatic homomonocyclic compounds |
| Substituents | Aspartic acid or derivatives - Benzyloxycarbonyl - Fatty acid methyl ester - Fatty acid ester - Monocyclic benzene moiety - Dicarboxylic acid or derivatives - Fatty acyl - Benzenoid - Methyl ester - Carbamic acid ester - Carboxylic acid ester - Carboxylic acid - Organooxygen compound - Hydrocarbon derivative - Organic oxide - Carbonyl group - Organic oxygen compound - Organic nitrogen compound - Organonitrogen compound - Aromatic homomonocyclic compound |
| Description | This compound belongs to the class of organic compounds known as aspartic acid and derivatives. These are compounds containing an aspartic acid or a derivative thereof resulting from reaction of aspartic acid 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 | 281.260 g/mol |
|---|---|
| XLogP3 | 0.900 |
| Hydrogen Bond Donor Count | 2 |
| Hydrogen Bond Acceptor Count | 6 |
| Rotatable Bond Count | 8 |
| Exact Mass | 281.09 Da |
| Monoisotopic Mass | 281.09 Da |
| Topological Polar Surface Area | 102.000 Ų |
| Heavy Atom Count | 20 |
| Formal Charge | 0 |
| Complexity | 351.000 |
| 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 |
K1304095