1-(2,5-dioxopyrrolidin-1-yl)oxy-4-(2,5-dioxopyrrol-1-yl)-3,3,4-trimethyl-1-oxopentane-2-sulfonic acid

C16H20N2O9S — CID 163884657

IUPAC1-(2,5-dioxopyrrolidin-1-yl)oxy-4-(2,5-dioxopyrrol-1-yl)-3,3,4-trimethyl-1-oxopentane-2-sulfonic acid
SMILESCC(C)(C(C(=O)ON1C(=O)CCC1=O)S(=O)(=O)O)C(C)(C)N1C(=O)C=CC1=O
InChIInChI=1S/C16H20N2O9S/c1-15(2,16(3,4)17-9(19)5-6-10(17)20)13(28(24,25)26)14(23)27-18-11(21)7-8-12(18)22/h5-6,13H,7-8H2,1-4H3,(H,24,25,26)
InChIKeyPWHOADFOJCZZSW-UHFFFAOYSA-N
MW416.41 g/mol
LogP-0.42
Rot. Bonds6

About 1-(2,5-dioxopyrrolidin-1-yl)oxy-4-(2,5-dioxopyrrol-1-yl)-3,3,4-trimethyl-1-oxopentane-2-sulfonic acid

1-(2,5-dioxopyrrolidin-1-yl)oxy-4-(2,5-dioxopyrrol-1-yl)-3,3,4-trimethyl-1-oxopentane-2-sulfonic acid (PubChem CID 163884657) has the molecular formula C16H20N2O9S and a molecular weight of 416.41 g/mol. Its IUPAC name is 1-(2,5-dioxopyrrolidin-1-yl)oxy-4-(2,5-dioxopyrrol-1-yl)-3,3,4-trimethyl-1-oxopentane-2-sulfonic acid.

Molecular Properties

Compound Name1-(2,5-dioxopyrrolidin-1-yl)oxy-4-(2,5-dioxopyrrol-1-yl)-3,3,4-trimethyl-1-oxopentane-2-sulfonic acid
PubChem CID163884657
Molecular FormulaC16H20N2O9S
Molecular Weight416.41 g/mol
Exact Mass416.09
IUPAC Name1-(2,5-dioxopyrrolidin-1-yl)oxy-4-(2,5-dioxopyrrol-1-yl)-3,3,4-trimethyl-1-oxopentane-2-sulfonic acid
SMILESCC(C)(C(C(=O)ON1C(=O)CCC1=O)S(=O)(=O)O)C(C)(C)N1C(=O)C=CC1=O
InChIInChI=1S/C16H20N2O9S/c1-15(2,16(3,4)17-9(19)5-6-10(17)20)13(28(24,25)26)14(23)27-18-11(21)7-8-12(18)22/h5-6,13H,7-8H2,1-4H3,(H,24,25,26)
InChIKeyPWHOADFOJCZZSW-UHFFFAOYSA-N
XLogP-0.42
TPSA155.43 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.41
LogP ≤ 5-0.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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

(2S)-1-(2,5-dioxopyrrolidin-1-yl)oxy-4-(2,5-dioxopyrrol-1-yl)-1-oxobutane-2-sulfonic acid
CID 129395620
(E)-5-[(2-chloroacetyl)amino]-1-(2,5-dioxopyrrolidin-1-yl)oxy-3,3-dimethyl-1-oxohex-4-ene-2-sulfonic acid
CID 173464461
1-(2,5-dioxopyrrolidin-1-yl)oxy-4-[3-[2-(2,5-dioxopyrrol-1-yl)-2-methylbutoxy]-3-methylbutyl]sulfanyl-3-methyl-1-oxopentane-2-sulfonic acid
CID 118567773
(2,5-dioxopyrrolidin-1-yl) (2R)-2-(2,5-dioxopyrrol-1-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetate
CID 139426376
5-(2,5-dioxopyrrol-1-yl)-1-methoxy-3,3,5-trimethyl-1-oxohexane-2-sulfonic acid
CID 88855994
(2,5-dioxopyrrolidin-1-yl) 4-(2,5-dioxopyrrol-1-yl)-2-sulfanylbutanoate
CID 130281915
1-(2,3,3,4-tetramethylpentan-2-yl)pyrrole-2,5-dione
CID 177002738
(2,5-dioxopyrrol-1-yl) (2S)-2-(2,5-dioxopyrrolidin-1-yl)butanoate
CID 164785156
1-(2,5-dioxopyrrolidin-1-yl)oxy-1-oxo-4-sulfanylbutane-2-sulfonic acid
CID 142617179
1-(2,5-dioxopyrrolidin-1-yl)oxycarbonyloxy-2-[2-(2,5-dioxopyrrolidin-1-yl)oxycarbonyloxy-2-sulfoethyl]sulfonylethanesulfonic acid
CID 142757535
bis(2,5-dioxopyrrolidin-1-yl) 2-hydroxy-3-sulfooxybutanedioate
CID 18401347
(2,5-dioxopyrrolidin-1-yl) 2-propylhexanoate
CID 134214303

Frequently Asked Questions

What is the IUPAC name of 1-(2,5-dioxopyrrolidin-1-yl)oxy-4-(2,5-dioxopyrrol-1-yl)-3,3,4-trimethyl-1-oxopentane-2-sulfonic acid?
The IUPAC name of 1-(2,5-dioxopyrrolidin-1-yl)oxy-4-(2,5-dioxopyrrol-1-yl)-3,3,4-trimethyl-1-oxopentane-2-sulfonic acid (CID 163884657) is 1-(2,5-dioxopyrrolidin-1-yl)oxy-4-(2,5-dioxopyrrol-1-yl)-3,3,4-trimethyl-1-oxopentane-2-sulfonic acid.
What is the SMILES notation for 1-(2,5-dioxopyrrolidin-1-yl)oxy-4-(2,5-dioxopyrrol-1-yl)-3,3,4-trimethyl-1-oxopentane-2-sulfonic acid?
The canonical SMILES for 1-(2,5-dioxopyrrolidin-1-yl)oxy-4-(2,5-dioxopyrrol-1-yl)-3,3,4-trimethyl-1-oxopentane-2-sulfonic acid is CC(C)(C(C(=O)ON1C(=O)CCC1=O)S(=O)(=O)O)C(C)(C)N1C(=O)C=CC1=O.
What is the InChIKey of 1-(2,5-dioxopyrrolidin-1-yl)oxy-4-(2,5-dioxopyrrol-1-yl)-3,3,4-trimethyl-1-oxopentane-2-sulfonic acid?
The InChIKey is PWHOADFOJCZZSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20N2O9S/c1-15(2,16(3,4)17-9(19)5-6-10(17)20)13(28(24,25)26)14(23)27-18-11(21)7-8-12(18)22/h5-6,13H,7-8H2,1-4H3,(H,24,25,26).
What are the key properties of 1-(2,5-dioxopyrrolidin-1-yl)oxy-4-(2,5-dioxopyrrol-1-yl)-3,3,4-trimethyl-1-oxopentane-2-sulfonic acid?
1-(2,5-dioxopyrrolidin-1-yl)oxy-4-(2,5-dioxopyrrol-1-yl)-3,3,4-trimethyl-1-oxopentane-2-sulfonic acid has a molecular weight of 416.41 g/mol, XLogP of -0.42, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,5-dioxopyrrolidin-1-yl)oxy-4-(2,5-dioxopyrrol-1-yl)-3,3,4-trimethyl-1-oxopentane-2-sulfonic acid is sourced from PubChem (CID 163884657), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).