| Sonrisas canónicas | CC1=C(C(=CC=C1)C)N(C(C)C(=O)OC)C(=O)CC2=CC=CC=C2 |
|---|---|
| IUPAC Name | methyl 2-(2,6-dimethyl-N-(2-phenylacetyl)anilino)propanoate |
| InChIKey | CJPQIRJHIZUAQP-UHFFFAOYSA-N |
| INCHI | 1S/C20H23NO3/c1-14-9-8-10-15(2)19(14)21(16(3)20(23)24-4)18(22)13-17-11-6-5-7-12-17/h5-12,16H,13H2,1-4H3 |
| Isómeros SMILES | CC1=C(C(=CC=C1)C)N(C(C)C(=O)OC)C(=O)CC2=CC=CC=C2 |
| WGK Alemania | 2 |
| RTECS | AY5993200 |
| Número ONU | 3077 |
| Peso molecular | 325.4 |
| Beilstein | 3001587 |
| Reaxy-Rn | 3001587 |
| Reaxys-RN_link_address | https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=3001587&ln= |
Comprehensive hazard, handling, storage, and regulatory compliance document.
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View spec sheet →Taxonomy Tree
| Kingdom | Organic compounds |
|---|---|
| Superclass | Organic acids and derivatives |
| Clase | 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 | Alanine and derivatives Phenylacetamides Anilides m-Xylenes Tertiary carboxylic acid amides Methyl esters Monocarboxylic acids and derivatives Organopnictogen compounds Organonitrogen compounds Organic oxides Hydrocarbon derivatives Carbonyl compounds |
| Molecular Framework | Aromatic homomonocyclic compounds |
| Substituents | Alpha-amino acid ester - Alanine or derivatives - Phenylacetamide - Anilide - M-xylene - Xylene - Monocyclic benzene moiety - Benzenoid - Tertiary carboxylic acid amide - Methyl ester - Carboxylic acid ester - Carboxamide group - Monocarboxylic acid or derivatives - Organopnictogen compound - Organic nitrogen compound - Organooxygen compound - Organonitrogen compound - Carbonyl group - Organic oxygen compound - Organic oxide - Hydrocarbon derivative - Aromatic homomonocyclic compound |
| Descripción | 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 | Amide fungicides |
| Punto de fusión (°C) | 78-80°C |
|---|---|
| Peso molecular | 325.400 g/mol |
| XLogP3 | 3.400 |
| Hydrogen Bond Donor Count | 0 |
| Hydrogen Bond Acceptor Count | 3 |
| Rotatable Bond Count | 6 |
| Exact Mass | 325.168 Da |
| Monoisotopic Mass | 325.168 Da |
| Topological Polar Surface Area | 46.600 Ų |
| Heavy Atom Count | 24 |
| Formal Charge | 0 |
| Complexity | 421.000 |
| Isotope Atom Count | 0 |
| Defined Atom Stereocenter Count | 0 |
| Undefined Atom Stereocenter Count | 1 |
| Defined Bond Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
| The total count of all stereochemical bonds | 0 |
| Covalently-Bonded Unit Count | 1 |
| 1. Ruiyu Liang, Yi Peng, Yuling Hu, Gongke Li. (2019) A hybrid triazine-imine core-shell magnetic covalent organic polymer for analysis of pesticides in fruit samples by ultra high performance liquid chromatography with tandem mass spectrometry. JOURNAL OF SEPARATION SCIENCE, 42 (7): (1432-1439). [PMID:30680889] [10.1002/jssc.201801299] |
