| Canonical Smiles | CC(C)(C)OC(=O)NCCC(C(=O)O)NC(=O)OCC1=CC=CC=C1.C1CCC(CC1)NC2CCCCC2 |
|---|---|
| IUPAC Name | N-cyclohexylcyclohexanamine;(2R)-4-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(phenylmethoxycarbonylamino)butanoic acid |
| InChIKey | CYMIEBREXUYHGN-BTQNPOSSSA-N |
| INCHI | 1S/C17H24N2O6.C12H23N/c1-17(2,3)25-15(22)18-10-9-13(14(20)21)19-16(23)24-11-12-7-5-4-6-8-12;1-3-7-11(8-4-1)13-12-9-5-2-6-10-12/h4-8,13H,9-11H2,1-3H3,(H,18,22)(H,19,23)(H,20,21);11-13H,1-10H2/t13-;/m1./s1 |
| Isomeric SMILES | CC(C)(C)OC(=O)NCC[C@H](C(=O)O)NC(=O)OCC1=CC=CC=C1.C1CCC(CC1)NC2CCCCC2 |
| PubChem CID | 49853424 |
| Molecular Weight | 533.7 |
Comprehensive hazard, handling, storage, and regulatory compliance document.
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View spec sheet →Taxonomy Tree
| Kingdom | Organic compounds |
|---|---|
| Superclass | Benzenoids |
| Class | Benzene and substituted derivatives |
| Subclass | Benzyloxycarbonyls |
| Intermediate Tree Nodes | Not available |
| Direct Parent | Benzyloxycarbonyls |
| Alternative Parents | Alpha amino acids and derivatives Cyclohexylamines Carbamate esters Monocarboxylic acids and derivatives Dialkylamines Carboxylic acids Organic oxides Hydrocarbon derivatives Carbonyl compounds |
| Molecular Framework | Not available |
| Substituents | Alpha-amino acid or derivatives - Benzyloxycarbonyl - Cyclohexylamine - Carbamic acid ester - Carboxylic acid derivative - Carboxylic acid - Secondary aliphatic amine - Monocarboxylic acid or derivatives - Secondary amine - Organic oxide - Amine - Organic nitrogen compound - Organic oxygen compound - Organonitrogen compound - Organooxygen compound - Carbonyl group - Hydrocarbon derivative - Aromatic homomonocyclic compound |
| Description | This compound belongs to the class of organic compounds known as benzyloxycarbonyls. These are organic compounds containing a carbonyl group substituted with a benzyloxyl group. |
| External Descriptors | Not available |
| Molecular Weight | 533.700 g/mol |
|---|---|
| XLogP3 | |
| Hydrogen Bond Donor Count | 4 |
| Hydrogen Bond Acceptor Count | 7 |
| Rotatable Bond Count | 12 |
| Exact Mass | 533.346 Da |
| Monoisotopic Mass | 533.346 Da |
| Topological Polar Surface Area | 126.000 Ų |
| Heavy Atom Count | 38 |
| Formal Charge | 0 |
| Complexity | 571.000 |
| 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 |
