≥98% for sensitive chromatographic and analytical workflows requiring minimal baseline interference.
Room temperature Ships 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 | CC1=CC=C(C=C1)S(=O)(=O)O.C1CCC2C(C1)CC(N2)C(=O)OCC3=CC=CC=C3 |
|---|---|
| IUPAC Name | benzyl (2S,3aS,7aS)-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxylate;4-methylbenzenesulfonic acid |
| InChIKey | PTLASYHTXGUCJU-WDTSGDEMSA-N |
| INCHI | 1S/C16H21NO2.C7H8O3S/c18-16(19-11-12-6-2-1-3-7-12)15-10-13-8-4-5-9-14(13)17-15;1-6-2-4-7(5-3-6)11(8,9)10/h1-3,6-7,13-15,17H,4-5,8-11H2;2-5H,1H3,(H,8,9,10)/t13-,14-,15-;/m0./s1 |
| Isomeric SMILES | CC1=CC=C(C=C1)S(=O)(=O)O.C1CC[C@H]2[C@@H](C1)C[C@H](N2)C(=O)OCC3=CC=CC=C3 |
| PubChem CID | 11546500 |
| Molecular Weight | 431.55 |
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 | Alpha amino acid esters |
| Alternative Parents | p-Methylbenzenesulfonates Tosyl compounds Benzyloxycarbonyls 1-sulfo,2-unsubstituted aromatic compounds Benzenesulfonyl compounds Indolines Pyrrolidine carboxylic acids Organosulfonic acids Sulfonyls Carboxylic acid esters Dialkylamines Azacyclic compounds Monocarboxylic acids and derivatives Organic oxides Hydrocarbon derivatives Carbonyl compounds |
| Molecular Framework | Not available |
| Substituents | Alpha-amino acid ester - P-methylbenzenesulfonate - Benzyloxycarbonyl - Benzenesulfonate - Tosyl compound - Arylsulfonic acid or derivatives - Indole or derivatives - Dihydroindole - 1-sulfo,2-unsubstituted aromatic compound - Benzenesulfonyl group - Pyrrolidine carboxylic acid or derivatives - Pyrrolidine carboxylic acid - Toluene - Benzenoid - Monocyclic benzene moiety - Sulfonyl - Organosulfonic acid - Organosulfonic acid or derivatives - Organic sulfonic acid or derivatives - Pyrrolidine - Carboxylic acid ester - Azacycle - Organoheterocyclic compound - Secondary amine - Monocarboxylic acid or derivatives - Secondary aliphatic amine - Organic nitrogen compound - Amine - Organonitrogen compound - Carbonyl group - Organic oxygen compound - Organooxygen compound - Hydrocarbon derivative - Organosulfur compound - Organic oxide - Aromatic heteropolycyclic compound |
| Description | This compound belongs to the class of organic compounds known as alpha amino acid esters. These are ester derivatives of alpha amino acids. |
| External Descriptors | Not available |
| Molecular Weight | 431.500 g/mol |
|---|---|
| XLogP3 | |
| Hydrogen Bond Donor Count | 2 |
| Hydrogen Bond Acceptor Count | 6 |
| Rotatable Bond Count | 5 |
| Exact Mass | 431.177 Da |
| Monoisotopic Mass | 431.177 Da |
| Topological Polar Surface Area | 101.000 Ų |
| Heavy Atom Count | 30 |
| Formal Charge | 0 |
| Complexity | 518.000 |
| Isotope Atom Count | 0 |
| Defined Atom Stereocenter Count | 3 |
| 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 | 2 |
