≥98%(T) 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 1 peer-reviewed publications across chromatography, organic synthesis, and cross-coupling reactions.
| Pubchem Sid | 488188772 |
|---|---|
| Pubchem Sid Url | https://pubchem.ncbi.nlm.nih.gov/substance/488188772 |
| Canonical Smiles | CC(C)C(C(=O)O)NC(=O)C1=CC=CC=C1 |
| IUPAC Name | 2-benzamido-3-methylbutanoic acid |
| InChIKey | MIYQNOPLWKCHED-UHFFFAOYSA-N |
| INCHI | 1S/C12H15NO3/c1-8(2)10(12(15)16)13-11(14)9-6-4-3-5-7-9/h3-8,10H,1-2H3,(H,13,14)(H,15,16) |
| Isomeric SMILES | CC(C)C(C(=O)O)NC(=O)C1=CC=CC=C1 |
| Molecular Weight | 221.26 |
| Reaxy-Rn | 745675 |
| Reaxys-RN_link_address | https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=745675&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 | Benzenoids |
| Class | Benzene and substituted derivatives |
| Subclass | Benzoic acids and derivatives |
| Intermediate Tree Nodes | Benzamides - Hippuric acids and derivatives |
| Direct Parent | Hippuric acids |
| Alternative Parents | Valine and derivatives N-acyl-alpha amino acids Benzoyl derivatives Secondary carboxylic acid amides Monocarboxylic acids and derivatives Carboxylic acids Organopnictogen compounds Organonitrogen compounds Organic oxides Hydrocarbon derivatives Carbonyl compounds |
| Molecular Framework | Aromatic homomonocyclic compounds |
| Substituents | Hippuric acid - N-acyl-alpha-amino acid - N-acyl-alpha amino acid or derivatives - Valine or derivatives - Alpha-amino acid or derivatives - Benzoyl - Secondary carboxylic acid amide - Carboxamide group - Monocarboxylic acid or derivatives - Carboxylic acid - Carboxylic acid derivative - Carbonyl group - Hydrocarbon derivative - Organooxygen compound - Organonitrogen compound - Organic oxide - Organopnictogen compound - Organic oxygen compound - Organic nitrogen compound - Aromatic homomonocyclic compound |
| Description | This compound belongs to the class of organic compounds known as hippuric acids. These are compounds containing hippuric acid, which consists of a of a benzoyl group linked to the N-terminal of a glycine. |
| External Descriptors | Not available |
| Melt Point(°C) | 132 °C |
|---|---|
| Molecular Weight | 221.250 g/mol |
| XLogP3 | 2.200 |
| Hydrogen Bond Donor Count | 2 |
| Hydrogen Bond Acceptor Count | 3 |
| Rotatable Bond Count | 4 |
| Exact Mass | 221.105 Da |
| Monoisotopic Mass | 221.105 Da |
| Topological Polar Surface Area | 66.400 Ų |
| Heavy Atom Count | 16 |
| Formal Charge | 0 |
| Complexity | 257.000 |
| 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 |
| 1. Chenyang Wang, Tiantian Guo, Rong Li, Shujuan Ma, Yinmao Wei, Junjie Ou. (2025) One-pot construction of monodisperse core-shell silica microsphere with quinine-containing hybrid fibrous shell for racemates separation. ANALYTICA CHIMICA ACTA, [PMID:40701719] [10.1016/j.aca.2025.344350] |
F1712043