≥99% for sensitive chromatographic and analytical workflows requiring minimal baseline interference.
Store at -20°C Ships Ice chest + Ice pads 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 | CCOC(=O)C(=CC(C(C)C)N(C)C(=O)C(C(C)(C)C)NC(=O)OC(C)(C)C)C |
|---|---|
| IUPAC Name | ethyl (E,4S)-4-[[(2S)-3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]-methylamino]-2,5-dimethylhex-2-enoate |
| InChIKey | MFZVQAHFZVUOFQ-IDGBWPAGSA-N |
| INCHI | 1S/C22H40N2O5/c1-12-28-19(26)15(4)13-16(14(2)3)24(11)18(25)17(21(5,6)7)23-20(27)29-22(8,9)10/h13-14,16-17H,12H2,1-11H3,(H,23,27)/b15-13+/t16-,17-/m1/s1 |
| Isomeric SMILES | CCOC(=O)/C(=C/[C@H](C(C)C)N(C)C(=O)[C@H](C(C)(C)C)NC(=O)OC(C)(C)C)/C |
| PubChem CID | 10938542 |
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 | Valine and derivatives |
| Alternative Parents | Alpha amino acid amides Fatty acid esters N-acyl amines Tertiary carboxylic acid amides Enoate esters Carbamate esters Monocarboxylic acids and derivatives Organonitrogen compounds Organic oxides Hydrocarbon derivatives Carbonyl compounds |
| Molecular Framework | Aliphatic acyclic compounds |
| Substituents | Valine or derivatives - Alpha-amino acid amide - Fatty acid ester - N-acyl-amine - Fatty acyl - Tertiary carboxylic acid amide - Carbamic acid ester - Enoate ester - Alpha,beta-unsaturated carboxylic ester - Carboxylic acid ester - Carboxamide group - Monocarboxylic acid or derivatives - Organooxygen compound - Organonitrogen compound - Organic oxide - Organic oxygen compound - Organic nitrogen compound - Carbonyl group - Hydrocarbon derivative - Aliphatic acyclic compound |
| Description | This compound belongs to the class of organic compounds known as valine and derivatives. These are compounds containing valine or a derivative thereof resulting from reaction of valine 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 | 412.600 g/mol |
|---|---|
| XLogP3 | 4.500 |
| Hydrogen Bond Donor Count | 1 |
| Hydrogen Bond Acceptor Count | 5 |
| Rotatable Bond Count | 11 |
| Exact Mass | 412.294 Da |
| Monoisotopic Mass | 412.294 Da |
| Topological Polar Surface Area | 84.900 Ų |
| Heavy Atom Count | 29 |
| Formal Charge | 0 |
| Complexity | 612.000 |
| Isotope Atom Count | 0 |
| Defined Atom Stereocenter Count | 2 |
| Undefined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 1 |
| Undefined Bond Stereocenter Count | 0 |
| The total count of all stereochemical bonds | 1 |
| Covalently-Bonded Unit Count | 1 |
![2-Hexenoic acid, 4-[[(2S)-2-[[(1,1-dimethylethoxy)carbonyl]amino]-3,3-dimethyl-1-oxobutyl]methylamino]-2,5-dimethyl-, ethyl ester, (2E,4S)- - ≥99% CAS No(187345-37-5) by Aladdin Scientific](https://www.aladdinsci.com/media/catalog/product/cache/207e23213cf636ccdef205098cf3c8a3/H/1/H1307994.jpg)