4-Thia-1-azabicyclo(3.2.0)heptane-2-carboxylic acid, 3,3-dimethyl-7-oxo-6-(phenoxyacetamido)-, methyl ester 2315-05-1 wiki

1.1 Name: 4-Thia-1-azabicyclo(3.2.0)heptane-2-carboxylic acid, 3,3-dimethyl-7-oxo-6-(phenoxyacetamido)-, methyl ester

1.2 Synonyms: (2R,3S,4S,5R,6S)-2-(hydroxymethyl)-6-(1-oxidopyridin-1-ium-2-yl)sulfanyloxane-3,4,5-triol; 2-(beta-D-Glucopyranosylthio)pyridine 1-oxide; AC1O539R; CTK1A5342; DTXSID00945826; HMS3343B06; methyl 3,3-dimethyl-7-oxo-6-[(2-phenoxyacetyl)amino]-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate; N-[2-(Methoxycarbonyl)-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptan-6-yl]-2-phenoxyethanimidic acid; Pyridine, 2-(beta-D-glucopyranosylthio)-, 1-oxide;

1.6 Inchi: InChI=1S/C17H20N2O5S/c1-17(2)13(16(22)23-3)19-14(21)12(15(19)25-17)18-11(20)9-24-10-7-5-4-6-8-10/h4-8,12-13,15H,9H2,1-3H3,(H,18,20)/t12-,13+,15-/m1/s1

1.9 Isomers Smiles: CC1([C@@H](N2[C@H](S1)[C@@H](C2=O)NC(=O)COC3=CC=CC=C3)C(=O)OC)C

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no data available

Molecular Weight：289.3049g/mol
Molecular Formula：C₁₇H₂₀N₂O₅S
Compound Is Canonicalized：True
XLogP3-AA：364.10929292
Monoisotopic Mass：364.10929292
Complexity：561
Rotatable Bond Count：6
Hydrogen Bond Donor Count：1
Hydrogen Bond Acceptor Count：6
Topological Polar Surface Area：110
Heavy Atom Count：：25
Defined Atom Stereocenter Count：3
Undefined Atom Stereocenter Count：0
Defined Bond Stereocenter Count：0
Undefined Bond Stereocenter Count：0
Isotope Atom Count：0
Covalently-Bonded Unit Count：1
CACTVS Substructure Key Fingerprint：AAADceB7OABAAAAAAAAAAAAAAABYAWAAAAAwAAAABYAAAAABAAAAHgQQAAAADCzl0AayDoPABAiIACHSGAICCABgIBAIiIHOCIgOZjqkMT6XOCCk1hG4qAeAQAAIAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==