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Synonyms
SMR001233177 | (2S,5R,6R)-6-((R)-(2-Amino-2-phenylacetamido))-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo(3.2.0)heptane-2-carboxylic acid ester with ethyl 1-hydroxyethyl carbonate, monohydrochloride | 1-ethoxycarbonyloxyethyl (2S,5R,6R)-6-[[(2R)-2-azanyl-2-phe
Shipped In
Ice chest + Ice pads
Specifications Synonyms
SMR001233177 | (2S, 5R, 6R)-6-((R)-(2-Amino-2-phenylacetamido))-3, 3-dimethyl-7-oxo-4-thia-1-azabicyclo(3.2.0)heptane-2-carboxylic acid ester with ethyl 1-hydroxyethyl carbonate, monohydrochloride | 1-ethoxycarbonyloxyethyl (2S, 5R, 6R)-6-[[(2R)-2-azanyl-2-phe
Shipped In
Ice chest + Ice pads
This product requires cold chain shipping. Ground and other economy services are not available.
Mechanism of action
Bacterial penicillin-binding protein inhibitor
Names and Identifiers Canonical Smiles CCOC(=O)OC(C)OC(=O)C1C(SC2N1C(=O)C2NC(=O)C(C3=CC=CC=C3)N)(C)C.Cl IUPAC Name 1-ethoxycarbonyloxyethyl (2S,5R,6R)-6-[[(2R)-2-amino-2-phenylacetyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate;hydrochloride InChIKey IWVTXAGTHUECPN-ANBBSHPLSA-N INCHI 1S/C21H27N3O7S.ClH/c1-5-29-20(28)31-11(2)30-19(27)15-21(3,4)32-18-14(17(26)24(15)18)23-16(25)13(22)12-9-7-6-8-10-12;/h6-11,13-15,18H,5,22H2,1-4H3,(H,23,25);1H/t11?,13-,14-,15+,18-;/m1./s1 Isomeric SMILES CCOC(=O)OC(C)OC(=O)[C@H]1C(S[C@H]2N1C(=O)[C@H]2NC(=O)[C@@H](C3=CC=CC=C3)N)(C)C.Cl Alternate CAS 50972-17-3 PubChem CID 441398 Molecular Weight 501.98
Documentation 📋 Safety Data Sheet (SDS) Comprehensive hazard, handling, storage, and regulatory compliance document.
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Advanced Data Taxonomic Classification Kingdom Organic compounds Superclass Organoheterocyclic compounds Class Lactams Subclass Beta lactams Intermediate Tree Nodes Penams Direct Parent Penicillins Alternative Parents N-acyl-alpha amino acids and derivatives Alpha amino acid esters Alpha amino acid amides Phenylacetamides Aralkylamines Carbonic acid diesters Thiazolidines Tertiary carboxylic acid amides Secondary carboxylic acid amides Carboxylic acid esters Azetidines Thiohemiaminal derivatives Acetals Monocarboxylic acids and derivatives Azacyclic compounds Dialkylthioethers Carbonyl compounds Hydrocarbon derivatives Hydrochlorides Monoalkylamines Organic oxides Organopnictogen compounds Molecular Framework Aromatic heteropolycyclic compounds Substituents Penicillin - Alpha-amino acid ester - N-acyl-alpha amino acid or derivatives - Alpha-amino acid amide - Alpha-amino acid or derivatives - Phenylacetamide - Aralkylamine - Monocyclic benzene moiety - Carbonic acid diester - Benzenoid - Thiazolidine - Tertiary carboxylic acid amide - Secondary carboxylic acid amide - Amino acid or derivatives - Azetidine - Carbonic acid derivative - Carboxamide group - Carboxylic acid ester - Azacycle - Hemithioaminal - Thioether - Dialkylthioether - Acetal - Monocarboxylic acid or derivatives - Carboxylic acid derivative - Hydrochloride - Primary aliphatic amine - Organic oxide - Carbonyl group - Organic nitrogen compound - Organonitrogen compound - Organooxygen compound - Hydrocarbon derivative - Amine - Organopnictogen compound - Organic oxygen compound - Primary amine - Aromatic heteropolycyclic compound Description 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 hydrochloride Data sources 1. Djoumbou Feunang Y, Eisner R, Knox C, Chepelev L, Hastings J, Owen G, Fahy E, Steinbeck C, Subramanian S, Bolton E, Greiner R, and Wishart DS. ClassyFire: Automated Chemical Classification With A Comprehensive, Computable Taxonomy. Journal of Cheminformatics, 2016, 8:61.
3D Structure Associated Targets(Human) Associated Targets(non-human) Mechanisms of Action Certificates（CoA,COO,BSE/TSE and Analysis Chart) Chemical and Physical Properties Molecular Weight 502.000 g/mol XLogP3 Hydrogen Bond Donor Count 3 Hydrogen Bond Acceptor Count 9 Rotatable Bond Count 10 Exact Mass 501.134 Da Monoisotopic Mass 501.134 Da Topological Polar Surface Area 163.000 Ų Heavy Atom Count 33 Formal Charge 0 Complexity 756.000 Isotope Atom Count 0 Defined Atom Stereocenter Count 4 Undefined Atom Stereocenter Count 1 Defined Bond Stereocenter Count 0 Undefined Bond Stereocenter Count 0 The total count of all stereochemical bonds 0 Covalently-Bonded Unit Count 2
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