tert-butyl 4-bromo-2-[2-formylsulfanyl-3-[[3-[(2-methylpropan-2-yl)oxy]-3-oxo-2-[4-(trifluoromethyl)phenyl]propanoyl]amino]-4-oxoazetidin-1-yl]-3-hydroxybut-2-enoate

C26H30BrF3N2O8S — CID 88831283

IUPACtert-butyl 4-bromo-2-[2-formylsulfanyl-3-[[3-[(2-methylpropan-2-yl)oxy]-3-oxo-2-[4-(trifluoromethyl)phenyl]propanoyl]amino]-4-oxoazetidin-1-yl]-3-hydroxybut-2-enoate
SMILESCC(C)(C)OC(=O)C(=C(O)CBr)N1C(=O)C(NC(=O)C(C(=O)OC(C)(C)C)c2ccc(C(F)(F)F)cc2)C1SC=O
InChIInChI=1S/C26H30BrF3N2O8S/c1-24(2,3)39-22(37)16(13-7-9-14(10-8-13)26(28,29)30)19(35)31-17-20(36)32(21(17)41-12-33)18(15(34)11-27)23(38)40-25(4,5)6/h7-10,12,16-17,21,34H,11H2,1-6H3,(H,31,35)
InChIKeyBUMYTWQBQRLZOA-UHFFFAOYSA-N
MW667.50 g/mol
LogP4.21
Rot. Bonds9

About tert-butyl 4-bromo-2-[2-formylsulfanyl-3-[[3-[(2-methylpropan-2-yl)oxy]-3-oxo-2-[4-(trifluoromethyl)phenyl]propanoyl]amino]-4-oxoazetidin-1-yl]-3-hydroxybut-2-enoate

tert-butyl 4-bromo-2-[2-formylsulfanyl-3-[[3-[(2-methylpropan-2-yl)oxy]-3-oxo-2-[4-(trifluoromethyl)phenyl]propanoyl]amino]-4-oxoazetidin-1-yl]-3-hydroxybut-2-enoate (PubChem CID 88831283) has the molecular formula C26H30BrF3N2O8S and a molecular weight of 667.50 g/mol. Its IUPAC name is tert-butyl 4-bromo-2-[2-formylsulfanyl-3-[[3-[(2-methylpropan-2-yl)oxy]-3-oxo-2-[4-(trifluoromethyl)phenyl]propanoyl]amino]-4-oxoazetidin-1-yl]-3-hydroxybut-2-enoate.

Molecular Properties

Compound Nametert-butyl 4-bromo-2-[2-formylsulfanyl-3-[[3-[(2-methylpropan-2-yl)oxy]-3-oxo-2-[4-(trifluoromethyl)phenyl]propanoyl]amino]-4-oxoazetidin-1-yl]-3-hydroxybut-2-enoate
PubChem CID88831283
Molecular FormulaC26H30BrF3N2O8S
Molecular Weight667.50 g/mol
Exact Mass666.09
IUPAC Nametert-butyl 4-bromo-2-[2-formylsulfanyl-3-[[3-[(2-methylpropan-2-yl)oxy]-3-oxo-2-[4-(trifluoromethyl)phenyl]propanoyl]amino]-4-oxoazetidin-1-yl]-3-hydroxybut-2-enoate
SMILESCC(C)(C)OC(=O)C(=C(O)CBr)N1C(=O)C(NC(=O)C(C(=O)OC(C)(C)C)c2ccc(C(F)(F)F)cc2)C1SC=O
InChIInChI=1S/C26H30BrF3N2O8S/c1-24(2,3)39-22(37)16(13-7-9-14(10-8-13)26(28,29)30)19(35)31-17-20(36)32(21(17)41-12-33)18(15(34)11-27)23(38)40-25(4,5)6/h7-10,12,16-17,21,34H,11H2,1-6H3,(H,31,35)
InChIKeyBUMYTWQBQRLZOA-UHFFFAOYSA-N
XLogP4.21
TPSA139.31 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500667.50
LogP ≤ 54.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-bromo-2-[2-formylsulfanyl-3-[[3-[(2-methylpropan-2-yl)oxy]-3-oxo-2-[4-(trifluoromethyl)phenyl]propanoyl]amino]-4-oxoazetidin-1-yl]-3-hydroxybut-2-enoate?
The IUPAC name of tert-butyl 4-bromo-2-[2-formylsulfanyl-3-[[3-[(2-methylpropan-2-yl)oxy]-3-oxo-2-[4-(trifluoromethyl)phenyl]propanoyl]amino]-4-oxoazetidin-1-yl]-3-hydroxybut-2-enoate (CID 88831283) is tert-butyl 4-bromo-2-[2-formylsulfanyl-3-[[3-[(2-methylpropan-2-yl)oxy]-3-oxo-2-[4-(trifluoromethyl)phenyl]propanoyl]amino]-4-oxoazetidin-1-yl]-3-hydroxybut-2-enoate.
What is the SMILES notation for tert-butyl 4-bromo-2-[2-formylsulfanyl-3-[[3-[(2-methylpropan-2-yl)oxy]-3-oxo-2-[4-(trifluoromethyl)phenyl]propanoyl]amino]-4-oxoazetidin-1-yl]-3-hydroxybut-2-enoate?
The canonical SMILES for tert-butyl 4-bromo-2-[2-formylsulfanyl-3-[[3-[(2-methylpropan-2-yl)oxy]-3-oxo-2-[4-(trifluoromethyl)phenyl]propanoyl]amino]-4-oxoazetidin-1-yl]-3-hydroxybut-2-enoate is CC(C)(C)OC(=O)C(=C(O)CBr)N1C(=O)C(NC(=O)C(C(=O)OC(C)(C)C)c2ccc(C(F)(F)F)cc2)C1SC=O.
What is the InChIKey of tert-butyl 4-bromo-2-[2-formylsulfanyl-3-[[3-[(2-methylpropan-2-yl)oxy]-3-oxo-2-[4-(trifluoromethyl)phenyl]propanoyl]amino]-4-oxoazetidin-1-yl]-3-hydroxybut-2-enoate?
The InChIKey is BUMYTWQBQRLZOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30BrF3N2O8S/c1-24(2,3)39-22(37)16(13-7-9-14(10-8-13)26(28,29)30)19(35)31-17-20(36)32(21(17)41-12-33)18(15(34)11-27)23(38)40-25(4,5)6/h7-10,12,16-17,21,34H,11H2,1-6H3,(H,31,35).
What are the key properties of tert-butyl 4-bromo-2-[2-formylsulfanyl-3-[[3-[(2-methylpropan-2-yl)oxy]-3-oxo-2-[4-(trifluoromethyl)phenyl]propanoyl]amino]-4-oxoazetidin-1-yl]-3-hydroxybut-2-enoate?
tert-butyl 4-bromo-2-[2-formylsulfanyl-3-[[3-[(2-methylpropan-2-yl)oxy]-3-oxo-2-[4-(trifluoromethyl)phenyl]propanoyl]amino]-4-oxoazetidin-1-yl]-3-hydroxybut-2-enoate has a molecular weight of 667.50 g/mol, XLogP of 4.21, 9 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-bromo-2-[2-formylsulfanyl-3-[[3-[(2-methylpropan-2-yl)oxy]-3-oxo-2-[4-(trifluoromethyl)phenyl]propanoyl]amino]-4-oxoazetidin-1-yl]-3-hydroxybut-2-enoate is sourced from PubChem (CID 88831283), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).