methyl 2-[3-acetamido-2-(2,5-dioxopyrrolidin-1-yl)sulfanyl-4-oxoazetidin-1-yl]-3-methylbut-2-enoate

C15H19N3O6S — CID 21161734

IUPACmethyl 2-[3-acetamido-2-(2,5-dioxopyrrolidin-1-yl)sulfanyl-4-oxoazetidin-1-yl]-3-methylbut-2-enoate
SMILESCOC(=O)C(=C(C)C)N1C(=O)C(NC(C)=O)C1SN1C(=O)CCC1=O
InChIInChI=1S/C15H19N3O6S/c1-7(2)12(15(23)24-4)17-13(22)11(16-8(3)19)14(17)25-18-9(20)5-6-10(18)21/h11,14H,5-6H2,1-4H3,(H,16,19)
InChIKeyCYOMCXSYDMIPPR-UHFFFAOYSA-N
MW369.40 g/mol
LogP-0.08
Rot. Bonds5

About methyl 2-[3-acetamido-2-(2,5-dioxopyrrolidin-1-yl)sulfanyl-4-oxoazetidin-1-yl]-3-methylbut-2-enoate

methyl 2-[3-acetamido-2-(2,5-dioxopyrrolidin-1-yl)sulfanyl-4-oxoazetidin-1-yl]-3-methylbut-2-enoate (PubChem CID 21161734) has the molecular formula C15H19N3O6S and a molecular weight of 369.40 g/mol. Its IUPAC name is methyl 2-[3-acetamido-2-(2,5-dioxopyrrolidin-1-yl)sulfanyl-4-oxoazetidin-1-yl]-3-methylbut-2-enoate.

Molecular Properties

Compound Namemethyl 2-[3-acetamido-2-(2,5-dioxopyrrolidin-1-yl)sulfanyl-4-oxoazetidin-1-yl]-3-methylbut-2-enoate
PubChem CID21161734
Molecular FormulaC15H19N3O6S
Molecular Weight369.40 g/mol
Exact Mass369.10
IUPAC Namemethyl 2-[3-acetamido-2-(2,5-dioxopyrrolidin-1-yl)sulfanyl-4-oxoazetidin-1-yl]-3-methylbut-2-enoate
SMILESCOC(=O)C(=C(C)C)N1C(=O)C(NC(C)=O)C1SN1C(=O)CCC1=O
InChIInChI=1S/C15H19N3O6S/c1-7(2)12(15(23)24-4)17-13(22)11(16-8(3)19)14(17)25-18-9(20)5-6-10(18)21/h11,14H,5-6H2,1-4H3,(H,16,19)
InChIKeyCYOMCXSYDMIPPR-UHFFFAOYSA-N
XLogP-0.08
TPSA113.09 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.40
LogP ≤ 5-0.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}, {'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[3-acetamido-2-(2,5-dioxopyrrolidin-1-yl)sulfanyl-4-oxoazetidin-1-yl]-3-methylbut-2-enoate?
The IUPAC name of methyl 2-[3-acetamido-2-(2,5-dioxopyrrolidin-1-yl)sulfanyl-4-oxoazetidin-1-yl]-3-methylbut-2-enoate (CID 21161734) is methyl 2-[3-acetamido-2-(2,5-dioxopyrrolidin-1-yl)sulfanyl-4-oxoazetidin-1-yl]-3-methylbut-2-enoate.
What is the SMILES notation for methyl 2-[3-acetamido-2-(2,5-dioxopyrrolidin-1-yl)sulfanyl-4-oxoazetidin-1-yl]-3-methylbut-2-enoate?
The canonical SMILES for methyl 2-[3-acetamido-2-(2,5-dioxopyrrolidin-1-yl)sulfanyl-4-oxoazetidin-1-yl]-3-methylbut-2-enoate is COC(=O)C(=C(C)C)N1C(=O)C(NC(C)=O)C1SN1C(=O)CCC1=O.
What is the InChIKey of methyl 2-[3-acetamido-2-(2,5-dioxopyrrolidin-1-yl)sulfanyl-4-oxoazetidin-1-yl]-3-methylbut-2-enoate?
The InChIKey is CYOMCXSYDMIPPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19N3O6S/c1-7(2)12(15(23)24-4)17-13(22)11(16-8(3)19)14(17)25-18-9(20)5-6-10(18)21/h11,14H,5-6H2,1-4H3,(H,16,19).
What are the key properties of methyl 2-[3-acetamido-2-(2,5-dioxopyrrolidin-1-yl)sulfanyl-4-oxoazetidin-1-yl]-3-methylbut-2-enoate?
methyl 2-[3-acetamido-2-(2,5-dioxopyrrolidin-1-yl)sulfanyl-4-oxoazetidin-1-yl]-3-methylbut-2-enoate has a molecular weight of 369.40 g/mol, XLogP of -0.08, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[3-acetamido-2-(2,5-dioxopyrrolidin-1-yl)sulfanyl-4-oxoazetidin-1-yl]-3-methylbut-2-enoate is sourced from PubChem (CID 21161734), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).