tert-butyl 2-hydroxy-2-[2-oxo-3-[(2-phenoxyacetyl)amino]-4-sulfanylazetidin-1-yl]acetate

C17H22N2O6S — CID 54462129

IUPACtert-butyl 2-hydroxy-2-[2-oxo-3-[(2-phenoxyacetyl)amino]-4-sulfanylazetidin-1-yl]acetate
SMILESCC(C)(C)OC(=O)C(O)N1C(=O)C(NC(=O)COc2ccccc2)C1S
InChIInChI=1S/C17H22N2O6S/c1-17(2,3)25-16(23)14(22)19-13(21)12(15(19)26)18-11(20)9-24-10-7-5-4-6-8-10/h4-8,12,14-15,22,26H,9H2,1-3H3,(H,18,20)
InChIKeyXCILNLCVMUEDHA-UHFFFAOYSA-N
MW382.44 g/mol
LogP0.31
Rot. Bonds6

About tert-butyl 2-hydroxy-2-[2-oxo-3-[(2-phenoxyacetyl)amino]-4-sulfanylazetidin-1-yl]acetate

tert-butyl 2-hydroxy-2-[2-oxo-3-[(2-phenoxyacetyl)amino]-4-sulfanylazetidin-1-yl]acetate (PubChem CID 54462129) has the molecular formula C17H22N2O6S and a molecular weight of 382.44 g/mol. Its IUPAC name is tert-butyl 2-hydroxy-2-[2-oxo-3-[(2-phenoxyacetyl)amino]-4-sulfanylazetidin-1-yl]acetate.

Molecular Properties

Compound Nametert-butyl 2-hydroxy-2-[2-oxo-3-[(2-phenoxyacetyl)amino]-4-sulfanylazetidin-1-yl]acetate
PubChem CID54462129
Molecular FormulaC17H22N2O6S
Molecular Weight382.44 g/mol
Exact Mass382.12
IUPAC Nametert-butyl 2-hydroxy-2-[2-oxo-3-[(2-phenoxyacetyl)amino]-4-sulfanylazetidin-1-yl]acetate
SMILESCC(C)(C)OC(=O)C(O)N1C(=O)C(NC(=O)COc2ccccc2)C1S
InChIInChI=1S/C17H22N2O6S/c1-17(2,3)25-16(23)14(22)19-13(21)12(15(19)26)18-11(20)9-24-10-7-5-4-6-8-10/h4-8,12,14-15,22,26H,9H2,1-3H3,(H,18,20)
InChIKeyXCILNLCVMUEDHA-UHFFFAOYSA-N
XLogP0.31
TPSA105.17 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.44
LogP ≤ 50.31
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

Analyze tert-butyl 2-hydroxy-2-[2-oxo-3-[(2-phenoxyacetyl)amino]-4-sulfanylazetidin-1-yl]acetate with MolForge

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Related Compounds

tert-butyl 2-[(2R,3R)-2-(2-methylpropanoylsulfanyl)-4-oxo-3-[(2-phenoxyacetyl)amino]azetidin-1-yl]-2-oxoacetate
CID 88750829
3-chlorosulfanyl-3-methyl-2-[2-oxo-3-[(2-phenoxyacetyl)amino]-4-propanoyloxyazetidin-1-yl]butanoic acid
CID 88755184
methyl 2-[(2R,3R)-2-acetylsulfanyl-4-oxo-3-[(2-phenoxyacetyl)amino]azetidin-1-yl]-2-chloroacetate
CID 88750825
N-(1,3-dimethyl-2,6-dioxo-1,3-diazinan-4-yl)-2-phenoxyacetamide
CID 78199659
N-[(2S,3S)-2-(1-methoxyethyl)-4-oxoazetidin-3-yl]-2-phenoxyacetamide
CID 67744007
tert-butyl (6S)-3-methyl-5,8-dioxo-7-[(2-phenoxyacetyl)amino]-5λ4-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
CID 22821363
[(6S,7R)-2-[(2-methylpropan-2-yl)oxycarbonyl]-8-oxo-7-[(2-phenoxyacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-en-3-yl]methyl-triphenylphosphanium
CID 88802327
(4-nitrophenyl)methyl 2-hydroxy-2-[2-oxo-3-[(2-phenylacetyl)amino]-4-sulfanylazetidin-1-yl]acetate
CID 87889537
tert-butyl (6R,7R)-4-ethoxy-3-methyl-5,5,8-trioxo-7-[(2-phenoxyacetyl)amino]-5λ6-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
CID 10367875
tert-butyl (3R)-3-[(2-phenoxyacetyl)amino]pyrrolidine-1-carboxylate
CID 96510561
(2R,3R)-1-[3-hydroxy-1-[(4-nitrophenyl)methoxy]-1-oxobutan-2-yl]-4-oxo-3-[(2-phenoxyacetyl)amino]azetidine-2-carboxylic acid
CID 70598736
tert-butyl 2-[(2R,3R)-2-formylsulfanyl-4-oxo-3-[(2-phenoxyacetyl)amino]azetidin-1-yl]-2-(triphenyl-λ5-phosphanylidene)acetate
CID 57099854

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-hydroxy-2-[2-oxo-3-[(2-phenoxyacetyl)amino]-4-sulfanylazetidin-1-yl]acetate?
The IUPAC name of tert-butyl 2-hydroxy-2-[2-oxo-3-[(2-phenoxyacetyl)amino]-4-sulfanylazetidin-1-yl]acetate (CID 54462129) is tert-butyl 2-hydroxy-2-[2-oxo-3-[(2-phenoxyacetyl)amino]-4-sulfanylazetidin-1-yl]acetate.
What is the SMILES notation for tert-butyl 2-hydroxy-2-[2-oxo-3-[(2-phenoxyacetyl)amino]-4-sulfanylazetidin-1-yl]acetate?
The canonical SMILES for tert-butyl 2-hydroxy-2-[2-oxo-3-[(2-phenoxyacetyl)amino]-4-sulfanylazetidin-1-yl]acetate is CC(C)(C)OC(=O)C(O)N1C(=O)C(NC(=O)COc2ccccc2)C1S.
What is the InChIKey of tert-butyl 2-hydroxy-2-[2-oxo-3-[(2-phenoxyacetyl)amino]-4-sulfanylazetidin-1-yl]acetate?
The InChIKey is XCILNLCVMUEDHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22N2O6S/c1-17(2,3)25-16(23)14(22)19-13(21)12(15(19)26)18-11(20)9-24-10-7-5-4-6-8-10/h4-8,12,14-15,22,26H,9H2,1-3H3,(H,18,20).
What are the key properties of tert-butyl 2-hydroxy-2-[2-oxo-3-[(2-phenoxyacetyl)amino]-4-sulfanylazetidin-1-yl]acetate?
tert-butyl 2-hydroxy-2-[2-oxo-3-[(2-phenoxyacetyl)amino]-4-sulfanylazetidin-1-yl]acetate has a molecular weight of 382.44 g/mol, XLogP of 0.31, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-hydroxy-2-[2-oxo-3-[(2-phenoxyacetyl)amino]-4-sulfanylazetidin-1-yl]acetate is sourced from PubChem (CID 54462129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).