Determine the necessary mass, volume, or concentration for preparing a solution.
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Moligand™, ≥97% Moligand™ for sensitive chromatographic and analytical workflows requiring minimal baseline interference.
Room temperature Ships Normal 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.
| Sorrisi canonici | CC1(C(N2C(S1)C(C2=O)NC(=O)C(C3=CC=CC=C3)NC(=O)N4CCN(C4=O)S(=O)(=O)C)C(=O)O)C |
|---|---|
| IUPAC Name | (2S,5R,6R)-3,3-dimethyl-6-[[(2R)-2-[(3-methylsulfonyl-2-oxoimidazolidine-1-carbonyl)amino]-2-phenylacetyl]amino]-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid |
| InChIKey | YPBATNHYBCGSSN-VWPFQQQWSA-N |
| INCHI | 1S/C21H25N5O8S2/c1-21(2)14(18(29)30)26-16(28)13(17(26)35-21)22-15(27)12(11-7-5-4-6-8-11)23-19(31)24-9-10-25(20(24)32)36(3,33)34/h4-8,12-14,17H,9-10H2,1-3H3,(H,22,27)(H,23,31)(H,29,30)/t12-,13-,14+,17-/m1/s1 |
| Isomeri SMILES | CC1([C@@H](N2[C@H](S1)[C@@H](C2=O)NC(=O)[C@@H](C3=CC=CC=C3)NC(=O)N4CCN(C4=O)S(=O)(=O)C)C(=O)O)C |
| PubChem CID | 656511 |
| Peso molecolare | 539.59 |
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 |
| Classe | Carboxylic acids and derivatives |
| Subclass | Amino acids, peptides, and analogues |
| Intermediate Tree Nodes | Not available |
| Direct Parent | Peptides |
| Alternative Parents | Penicillins N-carbamoyl-alpha amino acids and derivatives N-acyl-alpha amino acids and derivatives Alpha amino acid amides Phenylacetamides Sulfonylureas Imidazolidinones Thiazolidines Tertiary carboxylic acid amides Sulfonyls Organosulfonic acids and derivatives Ureas Secondary carboxylic acid amides Azetidines Thiohemiaminal derivatives Azacyclic compounds Carboxylic acids Dialkylthioethers Monocarboxylic acids and derivatives Carbonyl compounds Hydrocarbon derivatives Organic oxides Organopnictogen compounds |
| Molecular Framework | Aromatic heteropolycyclic compounds |
| Substituents | Alpha peptide - Penicillin - N-acyl-alpha amino acid or derivatives - N-carbamoyl-alpha-amino acid or derivatives - Alpha-amino acid amide - N-substituted-alpha-amino acid - Alpha-amino acid or derivatives - Phenylacetamide - Penam - Sulfonylurea - Monocyclic benzene moiety - Imidazolidinone - Benzenoid - Beta-lactam - Imidazolidine - Organic sulfonic acid or derivatives - Organosulfonic acid or derivatives - Sulfonyl - Tertiary carboxylic acid amide - Thiazolidine - Urea - Azetidine - Secondary carboxylic acid amide - Carbonic acid derivative - Lactam - Carboxamide group - Hemithioaminal - Dialkylthioether - Thioether - Organoheterocyclic compound - Azacycle - Monocarboxylic acid or derivatives - Carboxylic acid - Organic nitrogen compound - Organic oxygen compound - Hydrocarbon derivative - Carbonyl group - Organonitrogen compound - Organopnictogen compound - Organooxygen compound - Organosulfur compound - Organic oxide - Aromatic heteropolycyclic compound |
| Descrizione | This compound belongs to the class of organic compounds known as peptides. These are compounds containing an amide derived from two or more amino carboxylic acid molecules (the same or different) by formation of a covalent bond from the carbonyl carbon of one to the nitrogen atom of another. |
| External Descriptors | penicillin |
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| Punto di fusione (°C) | 156-164° C |
|---|---|
| Peso molecolare | 539.600 g/mol |
| XLogP3 | -0.200 |
| Hydrogen Bond Donor Count | 3 |
| Hydrogen Bond Acceptor Count | 9 |
| Rotatable Bond Count | 6 |
| Exact Mass | 539.114 Da |
| Monoisotopic Mass | 539.114 Da |
| Topological Polar Surface Area | 207.000 Ų |
| Heavy Atom Count | 36 |
| Formal Charge | 0 |
| Complexity | 1080.000 |
| 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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