(4-methoxyphenyl)methyl 2-[2-(2,5-dioxopyrrolidin-1-yl)sulfinyl-4-oxo-3-(propanoylamino)azetidin-1-yl]-3-methylbut-3-enoate

C23H27N3O8S — CID 21314448

IUPAC(4-methoxyphenyl)methyl 2-[2-(2,5-dioxopyrrolidin-1-yl)sulfinyl-4-oxo-3-(propanoylamino)azetidin-1-yl]-3-methylbut-3-enoate
SMILESC=C(C)C(C(=O)OCc1ccc(OC)cc1)N1C(=O)C(NC(=O)CC)C1S(=O)N1C(=O)CCC1=O
InChIInChI=1S/C23H27N3O8S/c1-5-16(27)24-19-21(30)25(22(19)35(32)26-17(28)10-11-18(26)29)20(13(2)3)23(31)34-12-14-6-8-15(33-4)9-7-14/h6-9,19-20,22H,2,5,10-12H2,1,3-4H3,(H,24,27)
InChIKeyGHNDXYIJDOWKPN-UHFFFAOYSA-N
MW505.55 g/mol
LogP0.56
Rot. Bonds10

About (4-methoxyphenyl)methyl 2-[2-(2,5-dioxopyrrolidin-1-yl)sulfinyl-4-oxo-3-(propanoylamino)azetidin-1-yl]-3-methylbut-3-enoate

(4-methoxyphenyl)methyl 2-[2-(2,5-dioxopyrrolidin-1-yl)sulfinyl-4-oxo-3-(propanoylamino)azetidin-1-yl]-3-methylbut-3-enoate (PubChem CID 21314448) has the molecular formula C23H27N3O8S and a molecular weight of 505.55 g/mol. Its IUPAC name is (4-methoxyphenyl)methyl 2-[2-(2,5-dioxopyrrolidin-1-yl)sulfinyl-4-oxo-3-(propanoylamino)azetidin-1-yl]-3-methylbut-3-enoate.

Molecular Properties

Compound Name(4-methoxyphenyl)methyl 2-[2-(2,5-dioxopyrrolidin-1-yl)sulfinyl-4-oxo-3-(propanoylamino)azetidin-1-yl]-3-methylbut-3-enoate
PubChem CID21314448
Molecular FormulaC23H27N3O8S
Molecular Weight505.55 g/mol
Exact Mass505.15
IUPAC Name(4-methoxyphenyl)methyl 2-[2-(2,5-dioxopyrrolidin-1-yl)sulfinyl-4-oxo-3-(propanoylamino)azetidin-1-yl]-3-methylbut-3-enoate
SMILESC=C(C)C(C(=O)OCc1ccc(OC)cc1)N1C(=O)C(NC(=O)CC)C1S(=O)N1C(=O)CCC1=O
InChIInChI=1S/C23H27N3O8S/c1-5-16(27)24-19-21(30)25(22(19)35(32)26-17(28)10-11-18(26)29)20(13(2)3)23(31)34-12-14-6-8-15(33-4)9-7-14/h6-9,19-20,22H,2,5,10-12H2,1,3-4H3,(H,24,27)
InChIKeyGHNDXYIJDOWKPN-UHFFFAOYSA-N
XLogP0.56
TPSA139.39 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500505.55
LogP ≤ 50.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (4-methoxyphenyl)methyl 2-[2-(2,5-dioxopyrrolidin-1-yl)sulfinyl-4-oxo-3-(propanoylamino)azetidin-1-yl]-3-methylbut-3-enoate?
The IUPAC name of (4-methoxyphenyl)methyl 2-[2-(2,5-dioxopyrrolidin-1-yl)sulfinyl-4-oxo-3-(propanoylamino)azetidin-1-yl]-3-methylbut-3-enoate (CID 21314448) is (4-methoxyphenyl)methyl 2-[2-(2,5-dioxopyrrolidin-1-yl)sulfinyl-4-oxo-3-(propanoylamino)azetidin-1-yl]-3-methylbut-3-enoate.
What is the SMILES notation for (4-methoxyphenyl)methyl 2-[2-(2,5-dioxopyrrolidin-1-yl)sulfinyl-4-oxo-3-(propanoylamino)azetidin-1-yl]-3-methylbut-3-enoate?
The canonical SMILES for (4-methoxyphenyl)methyl 2-[2-(2,5-dioxopyrrolidin-1-yl)sulfinyl-4-oxo-3-(propanoylamino)azetidin-1-yl]-3-methylbut-3-enoate is C=C(C)C(C(=O)OCc1ccc(OC)cc1)N1C(=O)C(NC(=O)CC)C1S(=O)N1C(=O)CCC1=O.
What is the InChIKey of (4-methoxyphenyl)methyl 2-[2-(2,5-dioxopyrrolidin-1-yl)sulfinyl-4-oxo-3-(propanoylamino)azetidin-1-yl]-3-methylbut-3-enoate?
The InChIKey is GHNDXYIJDOWKPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27N3O8S/c1-5-16(27)24-19-21(30)25(22(19)35(32)26-17(28)10-11-18(26)29)20(13(2)3)23(31)34-12-14-6-8-15(33-4)9-7-14/h6-9,19-20,22H,2,5,10-12H2,1,3-4H3,(H,24,27).
What are the key properties of (4-methoxyphenyl)methyl 2-[2-(2,5-dioxopyrrolidin-1-yl)sulfinyl-4-oxo-3-(propanoylamino)azetidin-1-yl]-3-methylbut-3-enoate?
(4-methoxyphenyl)methyl 2-[2-(2,5-dioxopyrrolidin-1-yl)sulfinyl-4-oxo-3-(propanoylamino)azetidin-1-yl]-3-methylbut-3-enoate has a molecular weight of 505.55 g/mol, XLogP of 0.56, 10 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (4-methoxyphenyl)methyl 2-[2-(2,5-dioxopyrrolidin-1-yl)sulfinyl-4-oxo-3-(propanoylamino)azetidin-1-yl]-3-methylbut-3-enoate is sourced from PubChem (CID 21314448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).