1-[1-[(4-methoxyphenyl)methoxy]-3-methyl-1-oxobut-3-en-2-yl]-4-oxo-3-[(2-phenoxyacetyl)amino]azetidine-2-sulfinic acid

C24H26N2O8S — CID 21314435

IUPAC1-[1-[(4-methoxyphenyl)methoxy]-3-methyl-1-oxobut-3-en-2-yl]-4-oxo-3-[(2-phenoxyacetyl)amino]azetidine-2-sulfinic acid
SMILESC=C(C)C(C(=O)OCc1ccc(OC)cc1)N1C(=O)C(NC(=O)COc2ccccc2)C1S(=O)O
InChIInChI=1S/C24H26N2O8S/c1-15(2)21(24(29)34-13-16-9-11-17(32-3)12-10-16)26-22(28)20(23(26)35(30)31)25-19(27)14-33-18-7-5-4-6-8-18/h4-12,20-21,23H,1,13-14H2,2-3H3,(H,25,27)(H,30,31)
InChIKeyMAIDEBWUFIQABZ-UHFFFAOYSA-N
MW502.55 g/mol
LogP1.64
Rot. Bonds11

About 1-[1-[(4-methoxyphenyl)methoxy]-3-methyl-1-oxobut-3-en-2-yl]-4-oxo-3-[(2-phenoxyacetyl)amino]azetidine-2-sulfinic acid

1-[1-[(4-methoxyphenyl)methoxy]-3-methyl-1-oxobut-3-en-2-yl]-4-oxo-3-[(2-phenoxyacetyl)amino]azetidine-2-sulfinic acid (PubChem CID 21314435) has the molecular formula C24H26N2O8S and a molecular weight of 502.55 g/mol. Its IUPAC name is 1-[1-[(4-methoxyphenyl)methoxy]-3-methyl-1-oxobut-3-en-2-yl]-4-oxo-3-[(2-phenoxyacetyl)amino]azetidine-2-sulfinic acid.

Molecular Properties

Compound Name1-[1-[(4-methoxyphenyl)methoxy]-3-methyl-1-oxobut-3-en-2-yl]-4-oxo-3-[(2-phenoxyacetyl)amino]azetidine-2-sulfinic acid
PubChem CID21314435
Molecular FormulaC24H26N2O8S
Molecular Weight502.55 g/mol
Exact Mass502.14
IUPAC Name1-[1-[(4-methoxyphenyl)methoxy]-3-methyl-1-oxobut-3-en-2-yl]-4-oxo-3-[(2-phenoxyacetyl)amino]azetidine-2-sulfinic acid
SMILESC=C(C)C(C(=O)OCc1ccc(OC)cc1)N1C(=O)C(NC(=O)COc2ccccc2)C1S(=O)O
InChIInChI=1S/C24H26N2O8S/c1-15(2)21(24(29)34-13-16-9-11-17(32-3)12-10-16)26-22(28)20(23(26)35(30)31)25-19(27)14-33-18-7-5-4-6-8-18/h4-12,20-21,23H,1,13-14H2,2-3H3,(H,25,27)(H,30,31)
InChIKeyMAIDEBWUFIQABZ-UHFFFAOYSA-N
XLogP1.64
TPSA131.47 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500502.55
LogP ≤ 51.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[1-[(4-methoxyphenyl)methoxy]-3-methyl-1-oxobut-3-en-2-yl]-4-oxo-3-[(2-phenoxyacetyl)amino]azetidine-2-sulfinic acid?
The IUPAC name of 1-[1-[(4-methoxyphenyl)methoxy]-3-methyl-1-oxobut-3-en-2-yl]-4-oxo-3-[(2-phenoxyacetyl)amino]azetidine-2-sulfinic acid (CID 21314435) is 1-[1-[(4-methoxyphenyl)methoxy]-3-methyl-1-oxobut-3-en-2-yl]-4-oxo-3-[(2-phenoxyacetyl)amino]azetidine-2-sulfinic acid.
What is the SMILES notation for 1-[1-[(4-methoxyphenyl)methoxy]-3-methyl-1-oxobut-3-en-2-yl]-4-oxo-3-[(2-phenoxyacetyl)amino]azetidine-2-sulfinic acid?
The canonical SMILES for 1-[1-[(4-methoxyphenyl)methoxy]-3-methyl-1-oxobut-3-en-2-yl]-4-oxo-3-[(2-phenoxyacetyl)amino]azetidine-2-sulfinic acid is C=C(C)C(C(=O)OCc1ccc(OC)cc1)N1C(=O)C(NC(=O)COc2ccccc2)C1S(=O)O.
What is the InChIKey of 1-[1-[(4-methoxyphenyl)methoxy]-3-methyl-1-oxobut-3-en-2-yl]-4-oxo-3-[(2-phenoxyacetyl)amino]azetidine-2-sulfinic acid?
The InChIKey is MAIDEBWUFIQABZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26N2O8S/c1-15(2)21(24(29)34-13-16-9-11-17(32-3)12-10-16)26-22(28)20(23(26)35(30)31)25-19(27)14-33-18-7-5-4-6-8-18/h4-12,20-21,23H,1,13-14H2,2-3H3,(H,25,27)(H,30,31).
What are the key properties of 1-[1-[(4-methoxyphenyl)methoxy]-3-methyl-1-oxobut-3-en-2-yl]-4-oxo-3-[(2-phenoxyacetyl)amino]azetidine-2-sulfinic acid?
1-[1-[(4-methoxyphenyl)methoxy]-3-methyl-1-oxobut-3-en-2-yl]-4-oxo-3-[(2-phenoxyacetyl)amino]azetidine-2-sulfinic acid has a molecular weight of 502.55 g/mol, XLogP of 1.64, 11 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-[(4-methoxyphenyl)methoxy]-3-methyl-1-oxobut-3-en-2-yl]-4-oxo-3-[(2-phenoxyacetyl)amino]azetidine-2-sulfinic acid is sourced from PubChem (CID 21314435), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).