tert-butyl 2-[(2R,3R)-2-(2-methylpropanoylsulfanyl)-4-oxo-3-[(2-phenoxyacetyl)amino]azetidin-1-yl]-2-oxoacetate

C21H26N2O7S — CID 88750829

IUPACtert-butyl 2-[(2R,3R)-2-(2-methylpropanoylsulfanyl)-4-oxo-3-[(2-phenoxyacetyl)amino]azetidin-1-yl]-2-oxoacetate
SMILESCC(C)C(=O)S[C@@H]1[C@H](NC(=O)COc2ccccc2)C(=O)N1C(=O)C(=O)OC(C)(C)C
InChIInChI=1S/C21H26N2O7S/c1-12(2)20(28)31-18-15(22-14(24)11-29-13-9-7-6-8-10-13)16(25)23(18)17(26)19(27)30-21(3,4)5/h6-10,12,15,18H,11H2,1-5H3,(H,22,24)/t15-,18-/m1/s1
InChIKeyJRNYLXCHWPDRJF-CRAIPNDOSA-N
MW450.51 g/mol
LogP1.50
Rot. Bonds6

About tert-butyl 2-[(2R,3R)-2-(2-methylpropanoylsulfanyl)-4-oxo-3-[(2-phenoxyacetyl)amino]azetidin-1-yl]-2-oxoacetate

tert-butyl 2-[(2R,3R)-2-(2-methylpropanoylsulfanyl)-4-oxo-3-[(2-phenoxyacetyl)amino]azetidin-1-yl]-2-oxoacetate (PubChem CID 88750829) has the molecular formula C21H26N2O7S and a molecular weight of 450.51 g/mol. Its IUPAC name is tert-butyl 2-[(2R,3R)-2-(2-methylpropanoylsulfanyl)-4-oxo-3-[(2-phenoxyacetyl)amino]azetidin-1-yl]-2-oxoacetate.

Molecular Properties

Compound Nametert-butyl 2-[(2R,3R)-2-(2-methylpropanoylsulfanyl)-4-oxo-3-[(2-phenoxyacetyl)amino]azetidin-1-yl]-2-oxoacetate
PubChem CID88750829
Molecular FormulaC21H26N2O7S
Molecular Weight450.51 g/mol
Exact Mass450.15
IUPAC Nametert-butyl 2-[(2R,3R)-2-(2-methylpropanoylsulfanyl)-4-oxo-3-[(2-phenoxyacetyl)amino]azetidin-1-yl]-2-oxoacetate
SMILESCC(C)C(=O)S[C@@H]1[C@H](NC(=O)COc2ccccc2)C(=O)N1C(=O)C(=O)OC(C)(C)C
InChIInChI=1S/C21H26N2O7S/c1-12(2)20(28)31-18-15(22-14(24)11-29-13-9-7-6-8-10-13)16(25)23(18)17(26)19(27)30-21(3,4)5/h6-10,12,15,18H,11H2,1-5H3,(H,22,24)/t15-,18-/m1/s1
InChIKeyJRNYLXCHWPDRJF-CRAIPNDOSA-N
XLogP1.50
TPSA119.08 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.51
LogP ≤ 51.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

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 2-hydroxy-2-[2-oxo-3-[(2-phenoxyacetyl)amino]-4-sulfanylazetidin-1-yl]acetate
CID 54462129
methyl (E)-3-hydroxy-2-[(2R,3R)-2-methylsulfanyl-4-oxo-3-[(2-phenoxyacetyl)amino]azetidin-1-yl]but-2-enoate
CID 54679882
methyl 2-[2-[(2R,3R)-1-[2-[(2-methylpropan-2-yl)oxy]-2-oxo-1-(tributyl-λ5-phosphanylidene)ethyl]-4-oxo-3-[(2-phenoxyacetyl)amino]azetidin-2-yl]sulfanylacetyl]cyclopropane-1-carboxylate
CID 88599986
methyl 2-[(2R,3R)-2-acetylsulfanyl-4-oxo-3-[(2-phenoxyacetyl)amino]azetidin-1-yl]-2-chloroacetate
CID 88750825
tert-butyl 2-[(2R,3R)-2-(2-hydroxypropylsulfanyl)-4-oxo-3-[(2-phenylacetyl)amino]azetidin-1-yl]-2-(triphenyl-λ5-phosphanylidene)acetate
CID 88795978
2,2,2-trichloroethyl 2-[2-(acetyldisulfanyl)-4-oxo-3-[(2-phenoxyacetyl)amino]azetidin-1-yl]-3-hydroxybut-2-enoate
CID 88808443
tert-butyl (3R)-3-[(2-phenoxyacetyl)amino]pyrrolidine-1-carboxylate
CID 96510561
3-chlorosulfanyl-3-methyl-2-[2-oxo-3-[(2-phenoxyacetyl)amino]-4-propanoyloxyazetidin-1-yl]butanoic acid
CID 88755184
2-[2-(2,5-dihydroxypyrrol-1-yl)sulfanyl-4-oxo-3-[(2-phenoxyacetyl)amino]azetidin-1-yl]-3-methylbut-3-enoic acid
CID 54063759
benzyl 2-[2-oxo-3-[(2-phenoxyacetyl)amino]-4-[2-(2,2,2-trichloroethoxycarbonyloxy)acetyl]sulfanylazetidin-1-yl]-2-(triphenyl-λ5-phosphanylidene)acetate
CID 20530279
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

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[(2R,3R)-2-(2-methylpropanoylsulfanyl)-4-oxo-3-[(2-phenoxyacetyl)amino]azetidin-1-yl]-2-oxoacetate?
The IUPAC name of tert-butyl 2-[(2R,3R)-2-(2-methylpropanoylsulfanyl)-4-oxo-3-[(2-phenoxyacetyl)amino]azetidin-1-yl]-2-oxoacetate (CID 88750829) is tert-butyl 2-[(2R,3R)-2-(2-methylpropanoylsulfanyl)-4-oxo-3-[(2-phenoxyacetyl)amino]azetidin-1-yl]-2-oxoacetate.
What is the SMILES notation for tert-butyl 2-[(2R,3R)-2-(2-methylpropanoylsulfanyl)-4-oxo-3-[(2-phenoxyacetyl)amino]azetidin-1-yl]-2-oxoacetate?
The canonical SMILES for tert-butyl 2-[(2R,3R)-2-(2-methylpropanoylsulfanyl)-4-oxo-3-[(2-phenoxyacetyl)amino]azetidin-1-yl]-2-oxoacetate is CC(C)C(=O)S[C@@H]1[C@H](NC(=O)COc2ccccc2)C(=O)N1C(=O)C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl 2-[(2R,3R)-2-(2-methylpropanoylsulfanyl)-4-oxo-3-[(2-phenoxyacetyl)amino]azetidin-1-yl]-2-oxoacetate?
The InChIKey is JRNYLXCHWPDRJF-CRAIPNDOSA-N. The full InChI is InChI=1S/C21H26N2O7S/c1-12(2)20(28)31-18-15(22-14(24)11-29-13-9-7-6-8-10-13)16(25)23(18)17(26)19(27)30-21(3,4)5/h6-10,12,15,18H,11H2,1-5H3,(H,22,24)/t15-,18-/m1/s1.
What are the key properties of tert-butyl 2-[(2R,3R)-2-(2-methylpropanoylsulfanyl)-4-oxo-3-[(2-phenoxyacetyl)amino]azetidin-1-yl]-2-oxoacetate?
tert-butyl 2-[(2R,3R)-2-(2-methylpropanoylsulfanyl)-4-oxo-3-[(2-phenoxyacetyl)amino]azetidin-1-yl]-2-oxoacetate has a molecular weight of 450.51 g/mol, XLogP of 1.50, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[(2R,3R)-2-(2-methylpropanoylsulfanyl)-4-oxo-3-[(2-phenoxyacetyl)amino]azetidin-1-yl]-2-oxoacetate is sourced from PubChem (CID 88750829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).