| Canonical Smiles | CC(C)(C)OC(=O)NC(CC1=CNC2=CC=CC=C21)C(=O)OC |
|---|---|
| IUPAC Name | methyl (2S)-3-(1H-indol-3-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate |
| InChIKey | QXLOVPXUZAOKBL-AWEZNQCLSA-N |
| INCHI | 1S/C17H22N2O4/c1-17(2,3)23-16(21)19-14(15(20)22-4)9-11-10-18-13-8-6-5-7-12(11)13/h5-8,10,14,18H,9H2,1-4H3,(H,19,21)/t14-/m0/s1 |
| Isomeric SMILES | CC(C)(C)OC(=O)N[C@@H](CC1=CNC2=CC=CC=C21)C(=O)OC |
| Molecular Weight | 318.37 |
| Reaxy-Rn | 438609 |
| Reaxys-RN_link_address | https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=438609&ln= |
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 | Indolyl carboxylic acids and derivatives 3-alkylindoles Fatty acid esters Substituted pyrroles Benzenoids Methyl esters Heteroaromatic compounds Carbamate esters Monocarboxylic acids and derivatives Azacyclic compounds Organonitrogen compounds Organic oxides Hydrocarbon derivatives Carbonyl compounds |
| Molecular Framework | Aromatic heteropolycyclic compounds |
| Substituents | Alpha-amino acid ester - Indolyl carboxylic acid derivative - 3-alkylindole - Indole - Indole or derivatives - Fatty acid ester - Substituted pyrrole - Benzenoid - Fatty acyl - Methyl ester - Carbamic acid ester - Pyrrole - Heteroaromatic compound - Carboxylic acid ester - Azacycle - Monocarboxylic acid or derivatives - Organoheterocyclic compound - Organic nitrogen compound - Organooxygen compound - Organonitrogen compound - Hydrocarbon derivative - Organic oxide - Organic oxygen compound - Carbonyl group - 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 |
Find and download the COA for your product by matching the lot number on the packaging.
| Lot Number | Certificate Type | Date | Item |
|---|---|---|---|
 I2402231 | Certificate of Analysis | Aug 22, 2024 | B192829 |
| I2402232 | Certificate of Analysis | Aug 22, 2024 | B192829 |
| I2402233 | Certificate of Analysis | Aug 22, 2024 | B192829 |
| I2402235 | Certificate of Analysis | Aug 22, 2024 | B192829 |
| I2402236 | Certificate of Analysis | Aug 22, 2024 | B192829 |
| I2402237 | Certificate of Analysis | Aug 22, 2024 | B192829 |
| I2402238 | Certificate of Analysis | Aug 22, 2024 | B192829 |
| I2402240 | Certificate of Analysis | Aug 22, 2024 | B192829 |
| A2509187 | Certificate of Analysis | Mar 30, 2024 | B192829 |
| A2509171 | Certificate of Analysis | Mar 30, 2024 | B192829 |
| Molecular Weight | 318.400 g/mol |
|---|---|
| XLogP3 | 2.800 |
| Hydrogen Bond Donor Count | 2 |
| Hydrogen Bond Acceptor Count | 4 |
| Rotatable Bond Count | 7 |
| Exact Mass | 318.158 Da |
| Monoisotopic Mass | 318.158 Da |
| Topological Polar Surface Area | 80.400 Ų |
| Heavy Atom Count | 23 |
| Formal Charge | 0 |
| Complexity | 433.000 |
| 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 | 1 |
