≥98% for sensitive chromatographic and analytical workflows requiring minimal baseline interference.
Store at -20°C Ships Ice chest + Ice pads 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.
N-Benzyl-L-isoleucine is an isoleucine derivative.
In Vitro
Amino acids and amino acid derivatives have been commercially used as ergogenic supplements. They influence the secretion of anabolic hormones, supply of fuel during exercise, mental performance during stress related tasks and prevent exercise induced muscle damage. They are recognized to be beneficial as ergogenic dietary substances. MCE has not independently confirmed the accuracy of these methods. They are for reference only.
Form:Solid
| Canonical Smiles | CCC(C)C(C(=O)O)NCC1=CC=CC=C1 |
|---|---|
| IUPAC Name | (2S,3S)-2-(benzylamino)-3-methylpentanoic acid |
| InChIKey | GPAVORZIWQTJJQ-JQWIXIFHSA-N |
| INCHI | 1S/C13H19NO2/c1-3-10(2)12(13(15)16)14-9-11-7-5-4-6-8-11/h4-8,10,12,14H,3,9H2,1-2H3,(H,15,16)/t10-,12-/m0/s1 |
| Isomeric SMILES | CC[C@H](C)[C@@H](C(=O)O)NCC1=CC=CC=C1 |
| Alternate CAS | 1859-49-0 |
| PubChem CID | 6994933 |
| Molecular Weight | 221.29 |
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 | Isoleucine and derivatives |
| Alternative Parents | L-alpha-amino acids Phenylmethylamines Benzylamines Aralkylamines Quaternary ammonium salts Carboxylic acid salts Monocarboxylic acids and derivatives Dialkylamines Carboxylic acids Organic zwitterions Organic salts Organic oxides Hydrocarbon derivatives Carbonyl compounds |
| Molecular Framework | Aromatic homomonocyclic compounds |
| Substituents | Isoleucine or derivatives - Alpha-amino acid - L-alpha-amino acid - Benzylamine - Phenylmethylamine - Aralkylamine - Monocyclic benzene moiety - Benzenoid - Quaternary ammonium salt - Carboxylic acid salt - Carboxylic acid - Secondary aliphatic amine - Monocarboxylic acid or derivatives - Organonitrogen compound - Hydrocarbon derivative - Organic oxide - Organic salt - Carbonyl group - Organic nitrogen compound - Organic oxygen compound - Organooxygen compound - Amine - Organic zwitterion - Aromatic homomonocyclic compound |
| Description | This compound belongs to the class of organic compounds known as isoleucine and derivatives. These are compounds containing isoleucine or a derivative thereof resulting from reaction of isoleucine at the amino group or the carboxy group, or from the replacement of any hydrogen of glycine by a heteroatom. |
| External Descriptors | Not available |
| Solubility | DMSO : 9.09 mg/mL (41.08 mM; ultrasonic and adjust pH to 2 with HCl) |
|---|---|
| Molecular Weight | 221.290 g/mol |
| XLogP3 | -0.300 |
| Hydrogen Bond Donor Count | 2 |
| Hydrogen Bond Acceptor Count | 3 |
| Rotatable Bond Count | 6 |
| Exact Mass | 221.142 Da |
| Monoisotopic Mass | 221.142 Da |
| Topological Polar Surface Area | 49.300 Ų |
| Heavy Atom Count | 16 |
| Formal Charge | 0 |
| Complexity | 212.000 |
| Isotope Atom Count | 0 |
| Defined Atom Stereocenter Count | 2 |
| 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 |
