| Canonical Smiles | CC(CSC(=O)C)C(=O)N1CCCC1C(=O)O |
|---|---|
| IUPAC Name | (2S)-1-[(2S)-3-acetylsulfanyl-2-methylpropanoyl]pyrrolidine-2-carboxylic acid |
| InChIKey | ZNQRGUYIKSRYCI-APPZFPTMSA-N |
| INCHI | 1S/C11H17NO4S/c1-7(6-17-8(2)13)10(14)12-5-3-4-9(12)11(15)16/h7,9H,3-6H2,1-2H3,(H,15,16)/t7-,9+/m1/s1 |
| Isomeric SMILES | C[C@H](CSC(=O)C)C(=O)N1CCC[C@H]1C(=O)O |
| WGK Germany | 3 |
| Molecular Weight | 259.32 |
| Beilstein | 22(5)1,137 |
| Reaxy-Rn | 13281120 |
| Reaxys-RN_link_address | https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=13281120&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 |
| 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 | Proline and derivatives |
| Alternative Parents | N-acyl-L-alpha-amino acids Pyrrolidine carboxylic acids N-acylpyrrolidines Tertiary carboxylic acid amides Thioesters Carbothioic S-esters Sulfenyl compounds Monocarboxylic acids and derivatives Carboxylic acids Azacyclic compounds Organopnictogen compounds Organonitrogen compounds Organic oxides Hydrocarbon derivatives Carbonyl compounds |
| Molecular Framework | Aliphatic heteromonocyclic compounds |
| Substituents | N-acyl-alpha-amino acid - N-acyl-alpha amino acid or derivatives - N-acyl-l-alpha-amino acid - Proline or derivatives - N-acylpyrrolidine - Pyrrolidine carboxylic acid - Pyrrolidine carboxylic acid or derivatives - Tertiary carboxylic acid amide - Pyrrolidine - Carbothioic s-ester - Thiocarboxylic acid ester - Carboxamide group - Azacycle - Organoheterocyclic compound - Sulfenyl compound - Thiocarboxylic acid or derivatives - Carboxylic acid - Monocarboxylic acid or derivatives - Organic oxide - Organooxygen compound - Organonitrogen compound - Organic oxygen compound - Organic nitrogen compound - Organosulfur compound - Carbonyl group - Organopnictogen compound - Hydrocarbon derivative - Aliphatic heteromonocyclic compound |
| Description | This compound belongs to the class of organic compounds known as proline and derivatives. These are compounds containing proline or a derivative thereof resulting from reaction of proline at the amino group or the carboxy group, or from the replacement of any hydrogen of glycine by a heteroatom. |
| External Descriptors | Not available |
| Specific Rotation[α] | -160 ° (C=1, MeOH) |
|---|---|
| Melt Point(°C) | 76-82°C |
| Molecular Weight | 259.320 g/mol |
| XLogP3 | 0.500 |
| Hydrogen Bond Donor Count | 1 |
| Hydrogen Bond Acceptor Count | 5 |
| Rotatable Bond Count | 5 |
| Exact Mass | 259.088 Da |
| Monoisotopic Mass | 259.088 Da |
| Topological Polar Surface Area | 100.000 Ų |
| Heavy Atom Count | 17 |
| Formal Charge | 0 |
| Complexity | 331.000 |
| Isotope Atom Count | 0 |
| Defined Atom Stereocenter Count | 2 |
| 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 |
![N-[3-(Acetylthio)-(2S)-methylpropionyl]-L-proline hydrate - ≥97% CAS No(64838-55-7) by Aladdin Scientific](https://www.aladdinsci.com/media/catalog/product/cache/207e23213cf636ccdef205098cf3c8a3/A/1/A113970.png)