bis(2,5-dioxopyrrolidin-1-yl) 2-hydroxy-3-sulfooxybutanedioate

C12H12N2O13S — CID 18401347

IUPACbis(2,5-dioxopyrrolidin-1-yl) 2-hydroxy-3-sulfooxybutanedioate
SMILESO=C(ON1C(=O)CCC1=O)C(O)C(OS(=O)(=O)O)C(=O)ON1C(=O)CCC1=O
InChIInChI=1S/C12H12N2O13S/c15-5-1-2-6(16)13(5)25-11(20)9(19)10(27-28(22,23)24)12(21)26-14-7(17)3-4-8(14)18/h9-10,19H,1-4H2,(H,22,23,24)
InChIKeyMJZDQEDAVKGTBB-UHFFFAOYSA-N
MW424.30 g/mol
LogP-3.25
Rot. Bonds7

About bis(2,5-dioxopyrrolidin-1-yl) 2-hydroxy-3-sulfooxybutanedioate

bis(2,5-dioxopyrrolidin-1-yl) 2-hydroxy-3-sulfooxybutanedioate (PubChem CID 18401347) has the molecular formula C12H12N2O13S and a molecular weight of 424.30 g/mol. Its IUPAC name is bis(2,5-dioxopyrrolidin-1-yl) 2-hydroxy-3-sulfooxybutanedioate.

Molecular Properties

Compound Namebis(2,5-dioxopyrrolidin-1-yl) 2-hydroxy-3-sulfooxybutanedioate
PubChem CID18401347
Molecular FormulaC12H12N2O13S
Molecular Weight424.30 g/mol
Exact Mass424.01
IUPAC Namebis(2,5-dioxopyrrolidin-1-yl) 2-hydroxy-3-sulfooxybutanedioate
SMILESO=C(ON1C(=O)CCC1=O)C(O)C(OS(=O)(=O)O)C(=O)ON1C(=O)CCC1=O
InChIInChI=1S/C12H12N2O13S/c15-5-1-2-6(16)13(5)25-11(20)9(19)10(27-28(22,23)24)12(21)26-14-7(17)3-4-8(14)18/h9-10,19H,1-4H2,(H,22,23,24)
InChIKeyMJZDQEDAVKGTBB-UHFFFAOYSA-N
XLogP-3.25
TPSA211.19 Ų
H-Bond Donors2
H-Bond Acceptors12
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500424.30
LogP ≤ 5-3.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phthalimide', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

(2,5-dioxopyrrolidin-1-yl) (2S,3R,4S,5S)-2,3,4,5,6-pentahydroxyhexanoate
CID 169440967
1-(2,5-dioxopyrrolidin-1-yl)oxycarbonyloxy-2-[2-(2,5-dioxopyrrolidin-1-yl)oxycarbonyloxy-2-sulfoethyl]sulfonylethanesulfonic acid
CID 142757535
1-(2,5-dioxopyrrolidin-1-yl)oxy-1-oxo-4-sulfanylbutane-2-sulfonic acid
CID 142617179
(2,5-dioxopyrrolidin-1-yl) (2S)-2-acetyloxypropanoate
CID 122671324
(2,5-dioxopyrrolidin-1-yl) (2R)-2-(4-methylphenyl)sulfonyloxypropanoate
CID 89371565
(2,5-dioxopyrrolidin-1-yl) (2S)-2-[[(2S)-2-hydroxy-3-methylbutanoyl]amino]propanoate
CID 148858407
4-(2,5-dioxopyrrolidin-1-yl)oxy-4-oxobutane-1-sulfonic acid
CID 90296712
(2,5-dioxopyrrolidin-1-yl) carbamate;molecular hydrogen
CID 177137018
sodium;(2,5-dioxopyrrolidin-1-yl) hydrogen sulfate;hydride
CID 175400890
(2S)-1-(2,5-dioxopyrrolidin-1-yl)oxy-4-(2,5-dioxopyrrol-1-yl)-1-oxobutane-2-sulfonic acid
CID 129395620
2-chloro-3-methylbutane;(2,5-dioxopyrrolidin-1-yl) 2-methylpropanoate
CID 158531615
(2,5-dioxopyrrolidin-1-yl) (2S)-2,4-diamino-4-oxobutanoate
CID 130454141

Frequently Asked Questions

What is the IUPAC name of bis(2,5-dioxopyrrolidin-1-yl) 2-hydroxy-3-sulfooxybutanedioate?
The IUPAC name of bis(2,5-dioxopyrrolidin-1-yl) 2-hydroxy-3-sulfooxybutanedioate (CID 18401347) is bis(2,5-dioxopyrrolidin-1-yl) 2-hydroxy-3-sulfooxybutanedioate.
What is the SMILES notation for bis(2,5-dioxopyrrolidin-1-yl) 2-hydroxy-3-sulfooxybutanedioate?
The canonical SMILES for bis(2,5-dioxopyrrolidin-1-yl) 2-hydroxy-3-sulfooxybutanedioate is O=C(ON1C(=O)CCC1=O)C(O)C(OS(=O)(=O)O)C(=O)ON1C(=O)CCC1=O.
What is the InChIKey of bis(2,5-dioxopyrrolidin-1-yl) 2-hydroxy-3-sulfooxybutanedioate?
The InChIKey is MJZDQEDAVKGTBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12N2O13S/c15-5-1-2-6(16)13(5)25-11(20)9(19)10(27-28(22,23)24)12(21)26-14-7(17)3-4-8(14)18/h9-10,19H,1-4H2,(H,22,23,24).
What are the key properties of bis(2,5-dioxopyrrolidin-1-yl) 2-hydroxy-3-sulfooxybutanedioate?
bis(2,5-dioxopyrrolidin-1-yl) 2-hydroxy-3-sulfooxybutanedioate has a molecular weight of 424.30 g/mol, XLogP of -3.25, 7 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for bis(2,5-dioxopyrrolidin-1-yl) 2-hydroxy-3-sulfooxybutanedioate is sourced from PubChem (CID 18401347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).