4-[2-[3-carboxy-3-(2,5-dioxopyrrolidin-1-yl)propanoyl]oxyethoxy]-2-(2,5-dioxopyrrolidin-1-yl)-4-oxobutanoic acid;ethenesulfonic acid

C20H24N2O15S — CID 87642680

IUPAC4-[2-[3-carboxy-3-(2,5-dioxopyrrolidin-1-yl)propanoyl]oxyethoxy]-2-(2,5-dioxopyrrolidin-1-yl)-4-oxobutanoic acid;ethenesulfonic acid
SMILESC=CS(=O)(=O)O.O=C(CC(C(=O)O)N1C(=O)CCC1=O)OCCOC(=O)CC(C(=O)O)N1C(=O)CCC1=O
InChIInChI=1S/C18H20N2O12.C2H4O3S/c21-11-1-2-12(22)19(11)9(17(27)28)7-15(25)31-5-6-32-16(26)8-10(18(29)30)20-13(23)3-4-14(20)24;1-2-6(3,4)5/h9-10H,1-8H2,(H,27,28)(H,29,30);2H,1H2,(H,3,4,5)
InChIKeyKOAZWJSYYLVQOY-UHFFFAOYSA-N
MW564.48 g/mol
LogP-1.92
Rot. Bonds12

About 4-[2-[3-carboxy-3-(2,5-dioxopyrrolidin-1-yl)propanoyl]oxyethoxy]-2-(2,5-dioxopyrrolidin-1-yl)-4-oxobutanoic acid;ethenesulfonic acid

4-[2-[3-carboxy-3-(2,5-dioxopyrrolidin-1-yl)propanoyl]oxyethoxy]-2-(2,5-dioxopyrrolidin-1-yl)-4-oxobutanoic acid;ethenesulfonic acid (PubChem CID 87642680) has the molecular formula C20H24N2O15S and a molecular weight of 564.48 g/mol. Its IUPAC name is 4-[2-[3-carboxy-3-(2,5-dioxopyrrolidin-1-yl)propanoyl]oxyethoxy]-2-(2,5-dioxopyrrolidin-1-yl)-4-oxobutanoic acid;ethenesulfonic acid.

Molecular Properties

Compound Name4-[2-[3-carboxy-3-(2,5-dioxopyrrolidin-1-yl)propanoyl]oxyethoxy]-2-(2,5-dioxopyrrolidin-1-yl)-4-oxobutanoic acid;ethenesulfonic acid
PubChem CID87642680
Molecular FormulaC20H24N2O15S
Molecular Weight564.48 g/mol
Exact Mass564.09
IUPAC Name4-[2-[3-carboxy-3-(2,5-dioxopyrrolidin-1-yl)propanoyl]oxyethoxy]-2-(2,5-dioxopyrrolidin-1-yl)-4-oxobutanoic acid;ethenesulfonic acid
SMILESC=CS(=O)(=O)O.O=C(CC(C(=O)O)N1C(=O)CCC1=O)OCCOC(=O)CC(C(=O)O)N1C(=O)CCC1=O
InChIInChI=1S/C18H20N2O12.C2H4O3S/c21-11-1-2-12(22)19(11)9(17(27)28)7-15(25)31-5-6-32-16(26)8-10(18(29)30)20-13(23)3-4-14(20)24;1-2-6(3,4)5/h9-10H,1-8H2,(H,27,28)(H,29,30);2H,1H2,(H,3,4,5)
InChIKeyKOAZWJSYYLVQOY-UHFFFAOYSA-N
XLogP-1.92
TPSA256.33 Ų
H-Bond Donors3
H-Bond Acceptors12
Rotatable Bonds12
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500564.48
LogP ≤ 5-1.92
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

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Related Compounds

(2R)-4-amino-2-(2,5-dioxopyrrolidin-1-yl)-4-oxobutanoic acid
CID 96905556
3-(2,5-dioxopyrrolidin-1-yl)-4-methoxy-4-oxobutanoic acid
CID 67414424
2-(2,5-dioxopyrrolidin-1-yl)-3-(methylamino)propanoic acid
CID 142287139
prop-2-enyl (2S)-2-(2,5-dioxopyrrolidin-1-yl)-3-phenylpropanoate
CID 102417431
2-(2,7-dioxoazepan-1-yl)-4-methoxybutanoic acid
CID 55075904
2-(2,5-dioxopyrrolidin-1-yl)-6-(2-methylsulfonylpyrimidin-5-yl)hexanoic acid
CID 175982539
2-(2,5-dioxopyrrolidin-1-yl)propanedioic acid
CID 15236441
2-(2,5-dioxopyrrolidin-1-yl)-3-[2-[2-[2-(2,5-dioxopyrrol-1-yl)ethoxy]ethoxy]ethoxy]propanoic acid
CID 146298855
4-(2,5-dioxopyrrolidin-1-yl)-4-sulfobutanoic acid
CID 170315067
2-(2,7-dioxoazepan-1-yl)pentanedioic acid
CID 60829501
2-(2,5-dioxopyrrolidin-1-yl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 169324201
2-(2,5-dioxopyrrolidin-1-yl)-2-hydroxyacetic acid
CID 14112493

Frequently Asked Questions

What is the IUPAC name of 4-[2-[3-carboxy-3-(2,5-dioxopyrrolidin-1-yl)propanoyl]oxyethoxy]-2-(2,5-dioxopyrrolidin-1-yl)-4-oxobutanoic acid;ethenesulfonic acid?
The IUPAC name of 4-[2-[3-carboxy-3-(2,5-dioxopyrrolidin-1-yl)propanoyl]oxyethoxy]-2-(2,5-dioxopyrrolidin-1-yl)-4-oxobutanoic acid;ethenesulfonic acid (CID 87642680) is 4-[2-[3-carboxy-3-(2,5-dioxopyrrolidin-1-yl)propanoyl]oxyethoxy]-2-(2,5-dioxopyrrolidin-1-yl)-4-oxobutanoic acid;ethenesulfonic acid.
What is the SMILES notation for 4-[2-[3-carboxy-3-(2,5-dioxopyrrolidin-1-yl)propanoyl]oxyethoxy]-2-(2,5-dioxopyrrolidin-1-yl)-4-oxobutanoic acid;ethenesulfonic acid?
The canonical SMILES for 4-[2-[3-carboxy-3-(2,5-dioxopyrrolidin-1-yl)propanoyl]oxyethoxy]-2-(2,5-dioxopyrrolidin-1-yl)-4-oxobutanoic acid;ethenesulfonic acid is C=CS(=O)(=O)O.O=C(CC(C(=O)O)N1C(=O)CCC1=O)OCCOC(=O)CC(C(=O)O)N1C(=O)CCC1=O.
What is the InChIKey of 4-[2-[3-carboxy-3-(2,5-dioxopyrrolidin-1-yl)propanoyl]oxyethoxy]-2-(2,5-dioxopyrrolidin-1-yl)-4-oxobutanoic acid;ethenesulfonic acid?
The InChIKey is KOAZWJSYYLVQOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20N2O12.C2H4O3S/c21-11-1-2-12(22)19(11)9(17(27)28)7-15(25)31-5-6-32-16(26)8-10(18(29)30)20-13(23)3-4-14(20)24;1-2-6(3,4)5/h9-10H,1-8H2,(H,27,28)(H,29,30);2H,1H2,(H,3,4,5).
What are the key properties of 4-[2-[3-carboxy-3-(2,5-dioxopyrrolidin-1-yl)propanoyl]oxyethoxy]-2-(2,5-dioxopyrrolidin-1-yl)-4-oxobutanoic acid;ethenesulfonic acid?
4-[2-[3-carboxy-3-(2,5-dioxopyrrolidin-1-yl)propanoyl]oxyethoxy]-2-(2,5-dioxopyrrolidin-1-yl)-4-oxobutanoic acid;ethenesulfonic acid has a molecular weight of 564.48 g/mol, XLogP of -1.92, 12 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[3-carboxy-3-(2,5-dioxopyrrolidin-1-yl)propanoyl]oxyethoxy]-2-(2,5-dioxopyrrolidin-1-yl)-4-oxobutanoic acid;ethenesulfonic acid is sourced from PubChem (CID 87642680), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).