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Moligand™ Moligand™ for sensitive chromatographic and analytical workflows requiring minimal baseline interference.
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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.
| Sonrisas canónicas | N[C@H](C1=CCC=CC1)C(=O)N[C@@H]1C(=O)N2[C@@H]1SC([C@@H]2C(=O)O)(C)C |
|---|---|
| IUPAC Name | (2S,5R,6R)-6-[[(2R)-2-amino-2-cyclohexa-1,4-dien-1-ylacetyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid |
| InChIKey | RPBAFSBGYDKNRG-NJBDSQKTSA-N |
| INCHI | 1S/C16H21N3O4S/c1-16(2)11(15(22)23)19-13(21)10(14(19)24-16)18-12(20)9(17)8-6-4-3-5-7-8/h3-4,7,9-11,14H,5-6,17H2,1-2H3,(H,18,20)(H,22,23)/t9-,10-,11+,14-/m1/s1 |
| Isómeros SMILES | CC1([C@@H](N2[C@H](S1)[C@@H](C2=O)NC(=O)[C@@H](C3=CCC=CC3)N)C(=O)O)C |
| PubChem CID | 71392 |
Comprehensive hazard, handling, storage, and regulatory compliance document.
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View spec sheet →Taxonomy Tree
| Kingdom | Organic compounds |
|---|---|
| Superclass | Organoheterocyclic compounds |
| Clase | Lactams |
| Subclass | Beta lactams |
| Intermediate Tree Nodes | Penams |
| Direct Parent | Penicillins |
| Alternative Parents | N-acyl-alpha amino acids and derivatives Alpha amino acid amides Thiazolidines Tertiary carboxylic acid amides Secondary carboxylic acid amides Amino acids Azetidines Thiohemiaminal derivatives Monocarboxylic acids and derivatives Azacyclic compounds Dialkylthioethers Carboxylic acids Carbonyl compounds Hydrocarbon derivatives Monoalkylamines Organic oxides Organopnictogen compounds |
| Molecular Framework | Aliphatic heteropolycyclic compounds |
| Substituents | Penicillin - N-acyl-alpha amino acid or derivatives - Alpha-amino acid amide - Alpha-amino acid or derivatives - Tertiary carboxylic acid amide - Thiazolidine - Amino acid or derivatives - Azetidine - Carboxamide group - Secondary carboxylic acid amide - Amino acid - Azacycle - Dialkylthioether - Hemithioaminal - Thioether - Carboxylic acid derivative - Carboxylic acid - Monocarboxylic acid or derivatives - Amine - Organopnictogen compound - Primary aliphatic amine - Organonitrogen compound - Organooxygen compound - Organic oxygen compound - Carbonyl group - Organic nitrogen compound - Hydrocarbon derivative - Organic oxide - Primary amine - Aliphatic heteropolycyclic compound |
| Descripción | This compound belongs to the class of organic compounds known as penicillins. These are organic compounds containing the penicillin core structure, which is structurally characterized by a penam ring bearing two methyl groups at position 2, and an amide group at position 6 [starting from the sulfur atom at position 1]. |
| External Descriptors | penicillin |
| Peso molecular | 351.400 g/mol |
|---|---|
| XLogP3 | -1.300 |
| Hydrogen Bond Donor Count | 3 |
| Hydrogen Bond Acceptor Count | 6 |
| Rotatable Bond Count | 4 |
| Exact Mass | 351.125 Da |
| Monoisotopic Mass | 351.125 Da |
| Topological Polar Surface Area | 138.000 Ų |
| Heavy Atom Count | 24 |
| Formal Charge | 0 |
| Complexity | 658.000 |
| Isotope Atom Count | 0 |
| Defined Atom Stereocenter Count | 4 |
| 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 |
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