(2,5-dioxopyrrolidin-1-yl) 3-[3-[2-(3,5-dimethylmorpholin-4-yl)-2-oxoethyl]sulfinylpropanoylamino]propanoate

C18H27N3O8S — CID 152820154

IUPAC(2,5-dioxopyrrolidin-1-yl) 3-[3-[2-(3,5-dimethylmorpholin-4-yl)-2-oxoethyl]sulfinylpropanoylamino]propanoate
SMILESCC1COCC(C)N1C(=O)CS(=O)CCC(=O)NCCC(=O)ON1C(=O)CCC1=O
InChIInChI=1S/C18H27N3O8S/c1-12-9-28-10-13(2)20(12)17(25)11-30(27)8-6-14(22)19-7-5-18(26)29-21-15(23)3-4-16(21)24/h12-13H,3-11H2,1-2H3,(H,19,22)
InChIKeySTJDUFRCXFDFTI-UHFFFAOYSA-N
MW445.49 g/mol
LogP-1.13
Rot. Bonds9

About (2,5-dioxopyrrolidin-1-yl) 3-[3-[2-(3,5-dimethylmorpholin-4-yl)-2-oxoethyl]sulfinylpropanoylamino]propanoate

(2,5-dioxopyrrolidin-1-yl) 3-[3-[2-(3,5-dimethylmorpholin-4-yl)-2-oxoethyl]sulfinylpropanoylamino]propanoate (PubChem CID 152820154) has the molecular formula C18H27N3O8S and a molecular weight of 445.49 g/mol. Its IUPAC name is (2,5-dioxopyrrolidin-1-yl) 3-[3-[2-(3,5-dimethylmorpholin-4-yl)-2-oxoethyl]sulfinylpropanoylamino]propanoate.

Molecular Properties

Compound Name(2,5-dioxopyrrolidin-1-yl) 3-[3-[2-(3,5-dimethylmorpholin-4-yl)-2-oxoethyl]sulfinylpropanoylamino]propanoate
PubChem CID152820154
Molecular FormulaC18H27N3O8S
Molecular Weight445.49 g/mol
Exact Mass445.15
IUPAC Name(2,5-dioxopyrrolidin-1-yl) 3-[3-[2-(3,5-dimethylmorpholin-4-yl)-2-oxoethyl]sulfinylpropanoylamino]propanoate
SMILESCC1COCC(C)N1C(=O)CS(=O)CCC(=O)NCCC(=O)ON1C(=O)CCC1=O
InChIInChI=1S/C18H27N3O8S/c1-12-9-28-10-13(2)20(12)17(25)11-30(27)8-6-14(22)19-7-5-18(26)29-21-15(23)3-4-16(21)24/h12-13H,3-11H2,1-2H3,(H,19,22)
InChIKeySTJDUFRCXFDFTI-UHFFFAOYSA-N
XLogP-1.13
TPSA139.39 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.49
LogP ≤ 5-1.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2,5-dioxopyrrolidin-1-yl) 3-[3-[2-(3,5-dimethylmorpholin-4-yl)-2-oxoethyl]sulfinylpropanoylamino]propanoate?
The IUPAC name of (2,5-dioxopyrrolidin-1-yl) 3-[3-[2-(3,5-dimethylmorpholin-4-yl)-2-oxoethyl]sulfinylpropanoylamino]propanoate (CID 152820154) is (2,5-dioxopyrrolidin-1-yl) 3-[3-[2-(3,5-dimethylmorpholin-4-yl)-2-oxoethyl]sulfinylpropanoylamino]propanoate.
What is the SMILES notation for (2,5-dioxopyrrolidin-1-yl) 3-[3-[2-(3,5-dimethylmorpholin-4-yl)-2-oxoethyl]sulfinylpropanoylamino]propanoate?
The canonical SMILES for (2,5-dioxopyrrolidin-1-yl) 3-[3-[2-(3,5-dimethylmorpholin-4-yl)-2-oxoethyl]sulfinylpropanoylamino]propanoate is CC1COCC(C)N1C(=O)CS(=O)CCC(=O)NCCC(=O)ON1C(=O)CCC1=O.
What is the InChIKey of (2,5-dioxopyrrolidin-1-yl) 3-[3-[2-(3,5-dimethylmorpholin-4-yl)-2-oxoethyl]sulfinylpropanoylamino]propanoate?
The InChIKey is STJDUFRCXFDFTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H27N3O8S/c1-12-9-28-10-13(2)20(12)17(25)11-30(27)8-6-14(22)19-7-5-18(26)29-21-15(23)3-4-16(21)24/h12-13H,3-11H2,1-2H3,(H,19,22).
What are the key properties of (2,5-dioxopyrrolidin-1-yl) 3-[3-[2-(3,5-dimethylmorpholin-4-yl)-2-oxoethyl]sulfinylpropanoylamino]propanoate?
(2,5-dioxopyrrolidin-1-yl) 3-[3-[2-(3,5-dimethylmorpholin-4-yl)-2-oxoethyl]sulfinylpropanoylamino]propanoate has a molecular weight of 445.49 g/mol, XLogP of -1.13, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2,5-dioxopyrrolidin-1-yl) 3-[3-[2-(3,5-dimethylmorpholin-4-yl)-2-oxoethyl]sulfinylpropanoylamino]propanoate is sourced from PubChem (CID 152820154), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).