(4-oxobutanoylamino) 3-[[3-(2,5-dioxopyrrolidin-1-yl)oxy-3-oxopropyl]disulfanyl]propanoate

C14H18N2O8S2 — CID 163569941

IUPAC(4-oxobutanoylamino) 3-[[3-(2,5-dioxopyrrolidin-1-yl)oxy-3-oxopropyl]disulfanyl]propanoate
SMILESO=CCCC(=O)NOC(=O)CCSSCCC(=O)ON1C(=O)CCC1=O
InChIInChI=1S/C14H18N2O8S2/c17-7-1-2-10(18)15-23-13(21)5-8-25-26-9-6-14(22)24-16-11(19)3-4-12(16)20/h7H,1-6,8-9H2,(H,15,18)
InChIKeyFYMCTKOVKPBWDK-UHFFFAOYSA-N
MW406.44 g/mol
LogP0.31
Rot. Bonds11

About (4-oxobutanoylamino) 3-[[3-(2,5-dioxopyrrolidin-1-yl)oxy-3-oxopropyl]disulfanyl]propanoate

(4-oxobutanoylamino) 3-[[3-(2,5-dioxopyrrolidin-1-yl)oxy-3-oxopropyl]disulfanyl]propanoate (PubChem CID 163569941) has the molecular formula C14H18N2O8S2 and a molecular weight of 406.44 g/mol. Its IUPAC name is (4-oxobutanoylamino) 3-[[3-(2,5-dioxopyrrolidin-1-yl)oxy-3-oxopropyl]disulfanyl]propanoate.

Molecular Properties

Compound Name(4-oxobutanoylamino) 3-[[3-(2,5-dioxopyrrolidin-1-yl)oxy-3-oxopropyl]disulfanyl]propanoate
PubChem CID163569941
Molecular FormulaC14H18N2O8S2
Molecular Weight406.44 g/mol
Exact Mass406.05
IUPAC Name(4-oxobutanoylamino) 3-[[3-(2,5-dioxopyrrolidin-1-yl)oxy-3-oxopropyl]disulfanyl]propanoate
SMILESO=CCCC(=O)NOC(=O)CCSSCCC(=O)ON1C(=O)CCC1=O
InChIInChI=1S/C14H18N2O8S2/c17-7-1-2-10(18)15-23-13(21)5-8-25-26-9-6-14(22)24-16-11(19)3-4-12(16)20/h7H,1-6,8-9H2,(H,15,18)
InChIKeyFYMCTKOVKPBWDK-UHFFFAOYSA-N
XLogP0.31
TPSA136.15 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds11
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.44
LogP ≤ 50.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'disulphide', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (4-oxobutanoylamino) 3-[[3-(2,5-dioxopyrrolidin-1-yl)oxy-3-oxopropyl]disulfanyl]propanoate?
The IUPAC name of (4-oxobutanoylamino) 3-[[3-(2,5-dioxopyrrolidin-1-yl)oxy-3-oxopropyl]disulfanyl]propanoate (CID 163569941) is (4-oxobutanoylamino) 3-[[3-(2,5-dioxopyrrolidin-1-yl)oxy-3-oxopropyl]disulfanyl]propanoate.
What is the SMILES notation for (4-oxobutanoylamino) 3-[[3-(2,5-dioxopyrrolidin-1-yl)oxy-3-oxopropyl]disulfanyl]propanoate?
The canonical SMILES for (4-oxobutanoylamino) 3-[[3-(2,5-dioxopyrrolidin-1-yl)oxy-3-oxopropyl]disulfanyl]propanoate is O=CCCC(=O)NOC(=O)CCSSCCC(=O)ON1C(=O)CCC1=O.
What is the InChIKey of (4-oxobutanoylamino) 3-[[3-(2,5-dioxopyrrolidin-1-yl)oxy-3-oxopropyl]disulfanyl]propanoate?
The InChIKey is FYMCTKOVKPBWDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N2O8S2/c17-7-1-2-10(18)15-23-13(21)5-8-25-26-9-6-14(22)24-16-11(19)3-4-12(16)20/h7H,1-6,8-9H2,(H,15,18).
What are the key properties of (4-oxobutanoylamino) 3-[[3-(2,5-dioxopyrrolidin-1-yl)oxy-3-oxopropyl]disulfanyl]propanoate?
(4-oxobutanoylamino) 3-[[3-(2,5-dioxopyrrolidin-1-yl)oxy-3-oxopropyl]disulfanyl]propanoate has a molecular weight of 406.44 g/mol, XLogP of 0.31, 11 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (4-oxobutanoylamino) 3-[[3-(2,5-dioxopyrrolidin-1-yl)oxy-3-oxopropyl]disulfanyl]propanoate is sourced from PubChem (CID 163569941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).