| Pubchem Sid | 488201572 |
|---|---|
| Pubchem Sid Url | https://pubchem.ncbi.nlm.nih.gov/substance/488201572 |
| Canonical Smiles | CCCC1CC(N(C1)C)C(=O)NC(C2C(C(C(C(O2)SC)O)O)O)C(C)Cl.O.Cl |
| IUPAC Name | (2S,4R)-N-[(1S,2S)-2-chloro-1-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-methylsulfanyloxan-2-yl]propyl]-1-methyl-4-propylpyrrolidine-2-carboxamide;hydrate;hydrochloride |
| InChIKey | KWMXKEGEOADCEQ-WNNJHRBUSA-N |
| INCHI | 1S/C18H33ClN2O5S.ClH.H2O/c1-5-6-10-7-11(21(3)8-10)17(25)20-12(9(2)19)16-14(23)13(22)15(24)18(26-16)27-4;;/h9-16,18,22-24H,5-8H2,1-4H3,(H,20,25);1H;1H2/t9-,10+,11-,12+,13-,14+,15+,16+,18+;;/m0../s1 |
| Isomeric SMILES | CCC[C@@H]1C[C@H](N(C1)C)C(=O)N[C@@H]([C@@H]2[C@@H]([C@@H]([C@H]([C@H](O2)SC)O)O)O)[C@H](C)Cl.O.Cl |
| Alternate CAS | 21462-39-5；18323-44-9 |
| PubChem CID | 53302336 |
| Molecular Weight | 479.46 |
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 | Proline and derivatives |
| Alternative Parents | Alpha amino acid amides Thioglycosides Pyrrolidinecarboxamides Oxanes Monosaccharides N-alkylpyrrolidines Monothioacetals Trialkylamines Secondary carboxylic acid amides Secondary alcohols Sulfenyl compounds Polyols Oxacyclic compounds Azacyclic compounds Organic oxides Hydrochlorides Hydrocarbon derivatives Carbonyl compounds Organochlorides Organopnictogen compounds Alkyl chlorides |
| Molecular Framework | Aliphatic heteromonocyclic compounds |
| Substituents | Proline or derivatives - Alpha-amino acid amide - Glycosyl compound - S-glycosyl compound - Pyrrolidine carboxylic acid or derivatives - Pyrrolidine-2-carboxamide - Monosaccharide - Oxane - N-alkylpyrrolidine - Monothioacetal - Pyrrolidine - Carboxamide group - Secondary alcohol - Secondary carboxylic acid amide - Tertiary amine - Tertiary aliphatic amine - Azacycle - Sulfenyl compound - Oxacycle - Organoheterocyclic compound - Polyol - Alkyl chloride - Organosulfur compound - Organooxygen compound - Organonitrogen compound - Organochloride - Organohalogen compound - Organopnictogen compound - Alcohol - Organic oxygen compound - Organic oxide - Carbonyl group - Amine - Hydrochloride - Alkyl halide - Hydrocarbon derivative - Organic nitrogen compound - 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 |
Find and download the COA for your product by matching the lot number on the packaging.
| Lot Number | Certificate Type | Date | Item |
|---|---|---|---|
 D23141409 | Certificate of Analysis | Jan 21, 2026 | C304057 |
| D23141412 | Certificate of Analysis | Jan 21, 2026 | C304057 |
| D23141423 | Certificate of Analysis | Jan 21, 2026 | C304057 |
| D23141437 | Certificate of Analysis | Jan 21, 2026 | C304057 |
| D23141438 | Certificate of Analysis | Jan 21, 2026 | C304057 |
| D23141439 | Certificate of Analysis | Jan 21, 2026 | C304057 |
| D23141445 | Certificate of Analysis | Jan 21, 2026 | C304057 |
| D23141446 | Certificate of Analysis | Jan 21, 2026 | C304057 |
| G2523017 | Certificate of Analysis | Jul 24, 2025 | C304057 |
| G2523018 | Certificate of Analysis | Jul 24, 2025 | C304057 |
| G2403358 | Certificate of Analysis | Apr 13, 2024 | C304057 |
| G2403368 | Certificate of Analysis | Apr 13, 2024 | C304057 |
| Solubility | Soluble in water |
|---|---|
| Specific Rotation[α] | 143° (C=2,H2O) |
| Melt Point(°C) | 143 °C |
| Molecular Weight | 479.500 g/mol |
| XLogP3 | |
| Hydrogen Bond Donor Count | 6 |
| Hydrogen Bond Acceptor Count | 8 |
| Rotatable Bond Count | 7 |
| Exact Mass | 478.167 Da |
| Monoisotopic Mass | 478.167 Da |
| Topological Polar Surface Area | 129.000 Ų |
| Heavy Atom Count | 29 |
| Formal Charge | 0 |
| Complexity | 502.000 |
| Isotope Atom Count | 0 |
| Defined Atom Stereocenter Count | 9 |
| 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 | 3 |
