(2,5-dioxopyrrolidin-1-yl) 3-[3-[(2-acetylsulfanylacetyl)amino]propoxy]propanoate

C14H20N2O7S — CID 59878097

IUPAC(2,5-dioxopyrrolidin-1-yl) 3-[3-[(2-acetylsulfanylacetyl)amino]propoxy]propanoate
SMILESCC(=O)SCC(=O)NCCCOCCC(=O)ON1C(=O)CCC1=O
InChIInChI=1S/C14H20N2O7S/c1-10(17)24-9-11(18)15-6-2-7-22-8-5-14(21)23-16-12(19)3-4-13(16)20/h2-9H2,1H3,(H,15,18)
InChIKeyDFQGTKRSLDYZHM-UHFFFAOYSA-N
MW360.39 g/mol
LogP-0.21
Rot. Bonds10

About (2,5-dioxopyrrolidin-1-yl) 3-[3-[(2-acetylsulfanylacetyl)amino]propoxy]propanoate

(2,5-dioxopyrrolidin-1-yl) 3-[3-[(2-acetylsulfanylacetyl)amino]propoxy]propanoate (PubChem CID 59878097) has the molecular formula C14H20N2O7S and a molecular weight of 360.39 g/mol. Its IUPAC name is (2,5-dioxopyrrolidin-1-yl) 3-[3-[(2-acetylsulfanylacetyl)amino]propoxy]propanoate.

Molecular Properties

Compound Name(2,5-dioxopyrrolidin-1-yl) 3-[3-[(2-acetylsulfanylacetyl)amino]propoxy]propanoate
PubChem CID59878097
Molecular FormulaC14H20N2O7S
Molecular Weight360.39 g/mol
Exact Mass360.10
IUPAC Name(2,5-dioxopyrrolidin-1-yl) 3-[3-[(2-acetylsulfanylacetyl)amino]propoxy]propanoate
SMILESCC(=O)SCC(=O)NCCCOCCC(=O)ON1C(=O)CCC1=O
InChIInChI=1S/C14H20N2O7S/c1-10(17)24-9-11(18)15-6-2-7-22-8-5-14(21)23-16-12(19)3-4-13(16)20/h2-9H2,1H3,(H,15,18)
InChIKeyDFQGTKRSLDYZHM-UHFFFAOYSA-N
XLogP-0.21
TPSA119.08 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.39
LogP ≤ 5-0.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2,5-dioxopyrrolidin-1-yl) 3-[3-[(2-acetylsulfanylacetyl)amino]propoxy]propanoate?
The IUPAC name of (2,5-dioxopyrrolidin-1-yl) 3-[3-[(2-acetylsulfanylacetyl)amino]propoxy]propanoate (CID 59878097) is (2,5-dioxopyrrolidin-1-yl) 3-[3-[(2-acetylsulfanylacetyl)amino]propoxy]propanoate.
What is the SMILES notation for (2,5-dioxopyrrolidin-1-yl) 3-[3-[(2-acetylsulfanylacetyl)amino]propoxy]propanoate?
The canonical SMILES for (2,5-dioxopyrrolidin-1-yl) 3-[3-[(2-acetylsulfanylacetyl)amino]propoxy]propanoate is CC(=O)SCC(=O)NCCCOCCC(=O)ON1C(=O)CCC1=O.
What is the InChIKey of (2,5-dioxopyrrolidin-1-yl) 3-[3-[(2-acetylsulfanylacetyl)amino]propoxy]propanoate?
The InChIKey is DFQGTKRSLDYZHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20N2O7S/c1-10(17)24-9-11(18)15-6-2-7-22-8-5-14(21)23-16-12(19)3-4-13(16)20/h2-9H2,1H3,(H,15,18).
What are the key properties of (2,5-dioxopyrrolidin-1-yl) 3-[3-[(2-acetylsulfanylacetyl)amino]propoxy]propanoate?
(2,5-dioxopyrrolidin-1-yl) 3-[3-[(2-acetylsulfanylacetyl)amino]propoxy]propanoate has a molecular weight of 360.39 g/mol, XLogP of -0.21, 10 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-acetylsulfanylacetyl)amino]propoxy]propanoate is sourced from PubChem (CID 59878097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).