(4-methoxyphenyl)methyl 2-[3-(butanoylamino)-2-chlorosulfinyl-4-oxoazetidin-1-yl]-3-methylbut-3-enoate

C20H25ClN2O6S — CID 20569491

IUPAC(4-methoxyphenyl)methyl 2-[3-(butanoylamino)-2-chlorosulfinyl-4-oxoazetidin-1-yl]-3-methylbut-3-enoate
SMILESC=C(C)C(C(=O)OCc1ccc(OC)cc1)N1C(=O)C(NC(=O)CCC)C1S(=O)Cl
InChIInChI=1S/C20H25ClN2O6S/c1-5-6-15(24)22-16-18(25)23(19(16)30(21)27)17(12(2)3)20(26)29-11-13-7-9-14(28-4)10-8-13/h7-10,16-17,19H,2,5-6,11H2,1,3-4H3,(H,22,24)
InChIKeyBESIWROJZVNTSD-UHFFFAOYSA-N
MW456.95 g/mol
LogP2.04
Rot. Bonds10

About (4-methoxyphenyl)methyl 2-[3-(butanoylamino)-2-chlorosulfinyl-4-oxoazetidin-1-yl]-3-methylbut-3-enoate

(4-methoxyphenyl)methyl 2-[3-(butanoylamino)-2-chlorosulfinyl-4-oxoazetidin-1-yl]-3-methylbut-3-enoate (PubChem CID 20569491) has the molecular formula C20H25ClN2O6S and a molecular weight of 456.95 g/mol. Its IUPAC name is (4-methoxyphenyl)methyl 2-[3-(butanoylamino)-2-chlorosulfinyl-4-oxoazetidin-1-yl]-3-methylbut-3-enoate.

Molecular Properties

Compound Name(4-methoxyphenyl)methyl 2-[3-(butanoylamino)-2-chlorosulfinyl-4-oxoazetidin-1-yl]-3-methylbut-3-enoate
PubChem CID20569491
Molecular FormulaC20H25ClN2O6S
Molecular Weight456.95 g/mol
Exact Mass456.11
IUPAC Name(4-methoxyphenyl)methyl 2-[3-(butanoylamino)-2-chlorosulfinyl-4-oxoazetidin-1-yl]-3-methylbut-3-enoate
SMILESC=C(C)C(C(=O)OCc1ccc(OC)cc1)N1C(=O)C(NC(=O)CCC)C1S(=O)Cl
InChIInChI=1S/C20H25ClN2O6S/c1-5-6-15(24)22-16-18(25)23(19(16)30(21)27)17(12(2)3)20(26)29-11-13-7-9-14(28-4)10-8-13/h7-10,16-17,19H,2,5-6,11H2,1,3-4H3,(H,22,24)
InChIKeyBESIWROJZVNTSD-UHFFFAOYSA-N
XLogP2.04
TPSA102.01 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.95
LogP ≤ 52.04
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-[3-(butanoylamino)-2-chlorosulfinyl-4-oxoazetidin-1-yl]-3-methylbut-3-enoate?
The IUPAC name of (4-methoxyphenyl)methyl 2-[3-(butanoylamino)-2-chlorosulfinyl-4-oxoazetidin-1-yl]-3-methylbut-3-enoate (CID 20569491) is (4-methoxyphenyl)methyl 2-[3-(butanoylamino)-2-chlorosulfinyl-4-oxoazetidin-1-yl]-3-methylbut-3-enoate.
What is the SMILES notation for (4-methoxyphenyl)methyl 2-[3-(butanoylamino)-2-chlorosulfinyl-4-oxoazetidin-1-yl]-3-methylbut-3-enoate?
The canonical SMILES for (4-methoxyphenyl)methyl 2-[3-(butanoylamino)-2-chlorosulfinyl-4-oxoazetidin-1-yl]-3-methylbut-3-enoate is C=C(C)C(C(=O)OCc1ccc(OC)cc1)N1C(=O)C(NC(=O)CCC)C1S(=O)Cl.
What is the InChIKey of (4-methoxyphenyl)methyl 2-[3-(butanoylamino)-2-chlorosulfinyl-4-oxoazetidin-1-yl]-3-methylbut-3-enoate?
The InChIKey is BESIWROJZVNTSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25ClN2O6S/c1-5-6-15(24)22-16-18(25)23(19(16)30(21)27)17(12(2)3)20(26)29-11-13-7-9-14(28-4)10-8-13/h7-10,16-17,19H,2,5-6,11H2,1,3-4H3,(H,22,24).
What are the key properties of (4-methoxyphenyl)methyl 2-[3-(butanoylamino)-2-chlorosulfinyl-4-oxoazetidin-1-yl]-3-methylbut-3-enoate?
(4-methoxyphenyl)methyl 2-[3-(butanoylamino)-2-chlorosulfinyl-4-oxoazetidin-1-yl]-3-methylbut-3-enoate has a molecular weight of 456.95 g/mol, XLogP of 2.04, 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-[3-(butanoylamino)-2-chlorosulfinyl-4-oxoazetidin-1-yl]-3-methylbut-3-enoate is sourced from PubChem (CID 20569491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).