≥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 | 488198604 |
|---|---|
| Pubchem Sid Url | https://pubchem.ncbi.nlm.nih.gov/substance/488198604 |
| Canonical Smiles | CC(C)(C)OC1=CC=C(C=C1)CC(C(=O)O)NC(=O)OCC2=CC=CC=C2.C1CCC(CC1)NC2CCCCC2 |
| IUPAC Name | N-cyclohexylcyclohexanamine;(2S)-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]-2-(phenylmethoxycarbonylamino)propanoic acid |
| InChIKey | FDNJRKLIHBJXIR-FERBBOLQSA-N |
| INCHI | 1S/C21H25NO5.C12H23N/c1-21(2,3)27-17-11-9-15(10-12-17)13-18(19(23)24)22-20(25)26-14-16-7-5-4-6-8-16;1-3-7-11(8-4-1)13-12-9-5-2-6-10-12/h4-12,18H,13-14H2,1-3H3,(H,22,25)(H,23,24);11-13H,1-10H2/t18-;/m0./s1 |
| Isomeric SMILES | CC(C)(C)OC1=CC=C(C=C1)C[C@@H](C(=O)O)NC(=O)OCC2=CC=CC=C2.C1CCC(CC1)NC2CCCCC2 |
| PubChem CID | 14162127 |
| Molecular Weight | 552.74 |
| Beilstein | 4100570 |
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 | Phenylalanine and derivatives |
| Alternative Parents | Phenylpropanoic acids Benzyloxycarbonyls Amphetamines and derivatives Phenoxy compounds Phenol ethers Cyclohexylamines Alkyl aryl ethers Carbamate esters Monocarboxylic acids and derivatives Dialkylamines Carboxylic acids Organic oxides Hydrocarbon derivatives Carbonyl compounds |
| Molecular Framework | Not available |
| Substituents | Phenylalanine or derivatives - 3-phenylpropanoic-acid - Amphetamine or derivatives - Benzyloxycarbonyl - Phenoxy compound - Phenol ether - Alkyl aryl ether - Cyclohexylamine - Monocyclic benzene moiety - Benzenoid - Carbamic acid ester - Secondary amine - Carboxylic acid - Monocarboxylic acid or derivatives - Ether - Secondary aliphatic amine - Organic nitrogen compound - Organonitrogen compound - Organooxygen compound - Carbonyl group - Hydrocarbon derivative - Organic oxide - Organic oxygen compound - Amine - Aromatic homomonocyclic compound |
| Description | This compound belongs to the class of organic compounds known as phenylalanine and derivatives. These are compounds containing phenylalanine or a derivative thereof resulting from reaction of phenylalanine 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 | 552.700 g/mol |
|---|---|
| XLogP3 | |
| Hydrogen Bond Donor Count | 3 |
| Hydrogen Bond Acceptor Count | 6 |
| Rotatable Bond Count | 11 |
| Exact Mass | 552.356 Da |
| Monoisotopic Mass | 552.356 Da |
| Topological Polar Surface Area | 96.900 Ų |
| Heavy Atom Count | 40 |
| Formal Charge | 0 |
| Complexity | 590.000 |
| 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 | 2 |
E1520092