(4-methoxyphenyl)methyl 2-[2-chlorosulfinyl-4-oxo-3-[(2-phenylacetyl)amino]azetidin-1-yl]-3-methylbut-3-enoate

C24H25ClN2O6S — CID 18964150

IUPAC(4-methoxyphenyl)methyl 2-[2-chlorosulfinyl-4-oxo-3-[(2-phenylacetyl)amino]azetidin-1-yl]-3-methylbut-3-enoate
SMILESC=C(C)C(C(=O)OCc1ccc(OC)cc1)N1C(=O)C(NC(=O)Cc2ccccc2)C1S(=O)Cl
InChIInChI=1S/C24H25ClN2O6S/c1-15(2)21(24(30)33-14-17-9-11-18(32-3)12-10-17)27-22(29)20(23(27)34(25)31)26-19(28)13-16-7-5-4-6-8-16/h4-12,20-21,23H,1,13-14H2,2-3H3,(H,26,28)
InChIKeyJMNFYDXOPXRDEL-UHFFFAOYSA-N
MW504.99 g/mol
LogP2.48
Rot. Bonds10

About (4-methoxyphenyl)methyl 2-[2-chlorosulfinyl-4-oxo-3-[(2-phenylacetyl)amino]azetidin-1-yl]-3-methylbut-3-enoate

(4-methoxyphenyl)methyl 2-[2-chlorosulfinyl-4-oxo-3-[(2-phenylacetyl)amino]azetidin-1-yl]-3-methylbut-3-enoate (PubChem CID 18964150) has the molecular formula C24H25ClN2O6S and a molecular weight of 504.99 g/mol. Its IUPAC name is (4-methoxyphenyl)methyl 2-[2-chlorosulfinyl-4-oxo-3-[(2-phenylacetyl)amino]azetidin-1-yl]-3-methylbut-3-enoate.

Molecular Properties

Compound Name(4-methoxyphenyl)methyl 2-[2-chlorosulfinyl-4-oxo-3-[(2-phenylacetyl)amino]azetidin-1-yl]-3-methylbut-3-enoate
PubChem CID18964150
Molecular FormulaC24H25ClN2O6S
Molecular Weight504.99 g/mol
Exact Mass504.11
IUPAC Name(4-methoxyphenyl)methyl 2-[2-chlorosulfinyl-4-oxo-3-[(2-phenylacetyl)amino]azetidin-1-yl]-3-methylbut-3-enoate
SMILESC=C(C)C(C(=O)OCc1ccc(OC)cc1)N1C(=O)C(NC(=O)Cc2ccccc2)C1S(=O)Cl
InChIInChI=1S/C24H25ClN2O6S/c1-15(2)21(24(30)33-14-17-9-11-18(32-3)12-10-17)27-22(29)20(23(27)34(25)31)26-19(28)13-16-7-5-4-6-8-16/h4-12,20-21,23H,1,13-14H2,2-3H3,(H,26,28)
InChIKeyJMNFYDXOPXRDEL-UHFFFAOYSA-N
XLogP2.48
TPSA102.01 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500504.99
LogP ≤ 52.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (4-methoxyphenyl)methyl 2-[2-chlorosulfinyl-4-oxo-3-[(2-phenylacetyl)amino]azetidin-1-yl]-3-methylbut-3-enoate?
The IUPAC name of (4-methoxyphenyl)methyl 2-[2-chlorosulfinyl-4-oxo-3-[(2-phenylacetyl)amino]azetidin-1-yl]-3-methylbut-3-enoate (CID 18964150) is (4-methoxyphenyl)methyl 2-[2-chlorosulfinyl-4-oxo-3-[(2-phenylacetyl)amino]azetidin-1-yl]-3-methylbut-3-enoate.
What is the SMILES notation for (4-methoxyphenyl)methyl 2-[2-chlorosulfinyl-4-oxo-3-[(2-phenylacetyl)amino]azetidin-1-yl]-3-methylbut-3-enoate?
The canonical SMILES for (4-methoxyphenyl)methyl 2-[2-chlorosulfinyl-4-oxo-3-[(2-phenylacetyl)amino]azetidin-1-yl]-3-methylbut-3-enoate is C=C(C)C(C(=O)OCc1ccc(OC)cc1)N1C(=O)C(NC(=O)Cc2ccccc2)C1S(=O)Cl.
What is the InChIKey of (4-methoxyphenyl)methyl 2-[2-chlorosulfinyl-4-oxo-3-[(2-phenylacetyl)amino]azetidin-1-yl]-3-methylbut-3-enoate?
The InChIKey is JMNFYDXOPXRDEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25ClN2O6S/c1-15(2)21(24(30)33-14-17-9-11-18(32-3)12-10-17)27-22(29)20(23(27)34(25)31)26-19(28)13-16-7-5-4-6-8-16/h4-12,20-21,23H,1,13-14H2,2-3H3,(H,26,28).
What are the key properties of (4-methoxyphenyl)methyl 2-[2-chlorosulfinyl-4-oxo-3-[(2-phenylacetyl)amino]azetidin-1-yl]-3-methylbut-3-enoate?
(4-methoxyphenyl)methyl 2-[2-chlorosulfinyl-4-oxo-3-[(2-phenylacetyl)amino]azetidin-1-yl]-3-methylbut-3-enoate has a molecular weight of 504.99 g/mol, XLogP of 2.48, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4-methoxyphenyl)methyl 2-[2-chlorosulfinyl-4-oxo-3-[(2-phenylacetyl)amino]azetidin-1-yl]-3-methylbut-3-enoate is sourced from PubChem (CID 18964150), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).