≥98% for sensitive chromatographic and analytical workflows requiring minimal baseline interference.
Room temperature,Desiccated 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.
| Canonical Smiles | CC(C)(C)OC(=O)NC(CC1=CC=CC=C1)CC(C(CC2=CC=CC=C2)N)O.CC(C)(C)OC(=O)NC(CC1=CC=CC=C1)CC(C(CC2=CC=CC=C2)N)O.C(CC(=O)O)C(=O)O |
|---|---|
| IUPAC Name | butanedioic acid;tert-butyl N-[(2S,4S,5S)-5-amino-4-hydroxy-1,6-diphenylhexan-2-yl]carbamate |
| InChIKey | LAGICBLJBHDBSG-VVQWQMBKSA-N |
| INCHI | 1S/2C23H32N2O3.C4H6O4/c2*1-23(2,3)28-22(27)25-19(14-17-10-6-4-7-11-17)16-21(26)20(24)15-18-12-8-5-9-13-18;5-3(6)1-2-4(7)8/h2*4-13,19-21,26H,14-16,24H2,1-3H3,(H,25,27);1-2H2,(H,5,6)(H,7,8)/t2*19-,20-,21-;/m00./s1 |
| Isomeric SMILES | CC(C)(C)OC(=O)N[C@@H](CC1=CC=CC=C1)C[C@@H]([C@H](CC2=CC=CC=C2)N)O.CC(C)(C)OC(=O)N[C@@H](CC1=CC=CC=C1)C[C@@H]([C@H](CC2=CC=CC=C2)N)O.C(CC(=O)O)C(=O)O |
| PubChem CID | 53486310 |
| Molecular Weight | 887.13 |
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 | Phenethylamines |
| Intermediate Tree Nodes | Not available |
| Direct Parent | Amphetamines and derivatives |
| Alternative Parents | Aralkylamines Fatty acids and conjugates Dicarboxylic acids and derivatives Carbamate esters Secondary alcohols 1,2-aminoalcohols Carboxylic acids Organopnictogen compounds Organic oxides Monoalkylamines Hydrocarbon derivatives Carbonyl compounds |
| Molecular Framework | Not available |
| Substituents | Amphetamine or derivatives - Aralkylamine - Dicarboxylic acid or derivatives - Fatty acid - Carbamic acid ester - 1,2-aminoalcohol - Secondary alcohol - Carboxylic acid derivative - Carboxylic acid - Organic nitrogen compound - Primary amine - Organooxygen compound - Organonitrogen compound - Primary aliphatic amine - Hydrocarbon derivative - Organic oxide - Organopnictogen compound - Carbonyl group - Organic oxygen compound - Amine - Alcohol - Aromatic homomonocyclic compound |
| Description | This compound belongs to the class of organic compounds known as amphetamines and derivatives. These are organic compounds containing or derived from 1-phenylpropan-2-amine. |
| External Descriptors | Not available |
| Molecular Weight | 887.100 g/mol |
|---|---|
| XLogP3 | |
| Hydrogen Bond Donor Count | 8 |
| Hydrogen Bond Acceptor Count | 12 |
| Rotatable Bond Count | 23 |
| Exact Mass | 886.509 Da |
| Monoisotopic Mass | 886.509 Da |
| Topological Polar Surface Area | 244.000 Ų |
| Heavy Atom Count | 64 |
| Formal Charge | 0 |
| Complexity | 544.000 |
| Isotope Atom Count | 0 |
| Defined Atom Stereocenter Count | 6 |
| 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 | 3 |
