N-[(2S,3R)-2-(benzenesulfonyl)-2-but-3-enyl-1-[tert-butyl(dimethyl)silyl]-4-oxoazetidin-3-yl]-2-phenoxyacetamide

C27H36N2O5SSi — CID 11145843

IUPACN-[(2S,3R)-2-(benzenesulfonyl)-2-but-3-enyl-1-[tert-butyl(dimethyl)silyl]-4-oxoazetidin-3-yl]-2-phenoxyacetamide
SMILESC=CCC[C@]1(S(=O)(=O)c2ccccc2)[C@H](NC(=O)COc2ccccc2)C(=O)N1[Si](C)(C)C(C)(C)C
InChIInChI=1S/C27H36N2O5SSi/c1-7-8-19-27(35(32,33)22-17-13-10-14-18-22)24(25(31)29(27)36(5,6)26(2,3)4)28-23(30)20-34-21-15-11-9-12-16-21/h7,9-18,24H,1,8,19-20H2,2-6H3,(H,28,30)/t24-,27+/m1/s1
InChIKeyDBBNOPMRBHVBDV-SQHAQQRYSA-N
MW528.75 g/mol
LogP4.53
Rot. Bonds10

About N-[(2S,3R)-2-(benzenesulfonyl)-2-but-3-enyl-1-[tert-butyl(dimethyl)silyl]-4-oxoazetidin-3-yl]-2-phenoxyacetamide

N-[(2S,3R)-2-(benzenesulfonyl)-2-but-3-enyl-1-[tert-butyl(dimethyl)silyl]-4-oxoazetidin-3-yl]-2-phenoxyacetamide (PubChem CID 11145843) has the molecular formula C27H36N2O5SSi and a molecular weight of 528.75 g/mol. Its IUPAC name is N-[(2S,3R)-2-(benzenesulfonyl)-2-but-3-enyl-1-[tert-butyl(dimethyl)silyl]-4-oxoazetidin-3-yl]-2-phenoxyacetamide.

Molecular Properties

Compound NameN-[(2S,3R)-2-(benzenesulfonyl)-2-but-3-enyl-1-[tert-butyl(dimethyl)silyl]-4-oxoazetidin-3-yl]-2-phenoxyacetamide
PubChem CID11145843
Molecular FormulaC27H36N2O5SSi
Molecular Weight528.75 g/mol
Exact Mass528.21
IUPAC NameN-[(2S,3R)-2-(benzenesulfonyl)-2-but-3-enyl-1-[tert-butyl(dimethyl)silyl]-4-oxoazetidin-3-yl]-2-phenoxyacetamide
SMILESC=CCC[C@]1(S(=O)(=O)c2ccccc2)[C@H](NC(=O)COc2ccccc2)C(=O)N1[Si](C)(C)C(C)(C)C
InChIInChI=1S/C27H36N2O5SSi/c1-7-8-19-27(35(32,33)22-17-13-10-14-18-22)24(25(31)29(27)36(5,6)26(2,3)4)28-23(30)20-34-21-15-11-9-12-16-21/h7,9-18,24H,1,8,19-20H2,2-6H3,(H,28,30)/t24-,27+/m1/s1
InChIKeyDBBNOPMRBHVBDV-SQHAQQRYSA-N
XLogP4.53
TPSA92.78 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500528.75
LogP ≤ 54.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

tert-butyl 2-hydroxy-2-[2-oxo-3-[(2-phenoxyacetyl)amino]-4-sulfanylazetidin-1-yl]acetate
CID 54462129
tert-butyl (2R,3S)-3-(benzenesulfonyl)-2-(hydroxymethyl)-3-prop-2-enylpyrrolidine-1-carboxylate
CID 10619850
tert-butyl 2-[(2R,3R)-2-formylsulfanyl-4-oxo-3-[(2-phenoxyacetyl)amino]azetidin-1-yl]-2-(triphenyl-λ5-phosphanylidene)acetate
CID 57099854
tert-butyl (3R)-3-[(2-phenoxyacetyl)amino]pyrrolidine-1-carboxylate
CID 96510561
tert-butyl 2-[(2R,3R)-2-(2-methylpropanoylsulfanyl)-4-oxo-3-[(2-phenoxyacetyl)amino]azetidin-1-yl]-2-oxoacetate
CID 88750829
N-[(2S,3R,5S,6R)-2,3,4,5,6-pentahydroxycyclohexyl]-2-phenoxyacetamide
CID 11162770
(6S)-3-methylsulfonyl-7-oxo-6-[(2-phenoxyacetyl)amino]-1,3-diazabicyclo[3.2.0]heptane-2-carboxylic acid
CID 70596048
(2S,5R)-3,3-dimethyl-4,4,7-trioxo-6-[(2-phenoxyacetyl)amino]-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
CID 70516034
N-(1,3-dimethyl-2,6-dioxo-1,3-diazinan-4-yl)-2-phenoxyacetamide
CID 78199659
[(2S,3S)-4-oxo-3-[(2-phenoxyacetyl)amino]azetidin-2-yl] acetate
CID 11821934
benzhydryl (6R,7R)-3-methyl-5,8-dioxo-7-[(2-phenoxyacetyl)amino]-2-prop-2-enyl-5λ4-thia-1-azabicyclo[4.2.0]oct-3-ene-2-carboxylate
CID 10793163
N-(2-formyl-3,3-dimethyl-7-methylidene-4-thia-1-azabicyclo[3.2.0]heptan-6-yl)-2-phenoxyacetamide
CID 3006705

Frequently Asked Questions

What is the IUPAC name of N-[(2S,3R)-2-(benzenesulfonyl)-2-but-3-enyl-1-[tert-butyl(dimethyl)silyl]-4-oxoazetidin-3-yl]-2-phenoxyacetamide?
The IUPAC name of N-[(2S,3R)-2-(benzenesulfonyl)-2-but-3-enyl-1-[tert-butyl(dimethyl)silyl]-4-oxoazetidin-3-yl]-2-phenoxyacetamide (CID 11145843) is N-[(2S,3R)-2-(benzenesulfonyl)-2-but-3-enyl-1-[tert-butyl(dimethyl)silyl]-4-oxoazetidin-3-yl]-2-phenoxyacetamide.
What is the SMILES notation for N-[(2S,3R)-2-(benzenesulfonyl)-2-but-3-enyl-1-[tert-butyl(dimethyl)silyl]-4-oxoazetidin-3-yl]-2-phenoxyacetamide?
The canonical SMILES for N-[(2S,3R)-2-(benzenesulfonyl)-2-but-3-enyl-1-[tert-butyl(dimethyl)silyl]-4-oxoazetidin-3-yl]-2-phenoxyacetamide is C=CCC[C@]1(S(=O)(=O)c2ccccc2)[C@H](NC(=O)COc2ccccc2)C(=O)N1[Si](C)(C)C(C)(C)C.
What is the InChIKey of N-[(2S,3R)-2-(benzenesulfonyl)-2-but-3-enyl-1-[tert-butyl(dimethyl)silyl]-4-oxoazetidin-3-yl]-2-phenoxyacetamide?
The InChIKey is DBBNOPMRBHVBDV-SQHAQQRYSA-N. The full InChI is InChI=1S/C27H36N2O5SSi/c1-7-8-19-27(35(32,33)22-17-13-10-14-18-22)24(25(31)29(27)36(5,6)26(2,3)4)28-23(30)20-34-21-15-11-9-12-16-21/h7,9-18,24H,1,8,19-20H2,2-6H3,(H,28,30)/t24-,27+/m1/s1.
What are the key properties of N-[(2S,3R)-2-(benzenesulfonyl)-2-but-3-enyl-1-[tert-butyl(dimethyl)silyl]-4-oxoazetidin-3-yl]-2-phenoxyacetamide?
N-[(2S,3R)-2-(benzenesulfonyl)-2-but-3-enyl-1-[tert-butyl(dimethyl)silyl]-4-oxoazetidin-3-yl]-2-phenoxyacetamide has a molecular weight of 528.75 g/mol, XLogP of 4.53, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S,3R)-2-(benzenesulfonyl)-2-but-3-enyl-1-[tert-butyl(dimethyl)silyl]-4-oxoazetidin-3-yl]-2-phenoxyacetamide is sourced from PubChem (CID 11145843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).