3-[5-[2-(2-carboxyethyl)-1,3-dioxoisoindol-5-yl]oxy-1,3-dioxoisoindol-2-yl]propanoic acid

C22H16N2O9 — CID 3130477

IUPAC3-[5-[2-(2-carboxyethyl)-1,3-dioxoisoindol-5-yl]oxy-1,3-dioxoisoindol-2-yl]propanoic acid
SMILESO=C(O)CCN1C(=O)c2ccc(Oc3ccc4c(c3)C(=O)N(CCC(=O)O)C4=O)cc2C1=O
InChIInChI=1S/C22H16N2O9/c25-17(26)5-7-23-19(29)13-3-1-11(9-15(13)21(23)31)33-12-2-4-14-16(10-12)22(32)24(20(14)30)8-6-18(27)28/h1-4,9-10H,5-8H2,(H,25,26)(H,27,28)
InChIKeyCJNSGGYBLPWMMO-UHFFFAOYSA-N
MW452.38 g/mol
LogP1.62
Rot. Bonds8

About 3-[5-[2-(2-carboxyethyl)-1,3-dioxoisoindol-5-yl]oxy-1,3-dioxoisoindol-2-yl]propanoic acid

3-[5-[2-(2-carboxyethyl)-1,3-dioxoisoindol-5-yl]oxy-1,3-dioxoisoindol-2-yl]propanoic acid (PubChem CID 3130477) has the molecular formula C22H16N2O9 and a molecular weight of 452.38 g/mol. Its IUPAC name is 3-[5-[2-(2-carboxyethyl)-1,3-dioxoisoindol-5-yl]oxy-1,3-dioxoisoindol-2-yl]propanoic acid.

Molecular Properties

Compound Name3-[5-[2-(2-carboxyethyl)-1,3-dioxoisoindol-5-yl]oxy-1,3-dioxoisoindol-2-yl]propanoic acid
PubChem CID3130477
Molecular FormulaC22H16N2O9
Molecular Weight452.38 g/mol
Exact Mass452.09
IUPAC Name3-[5-[2-(2-carboxyethyl)-1,3-dioxoisoindol-5-yl]oxy-1,3-dioxoisoindol-2-yl]propanoic acid
SMILESO=C(O)CCN1C(=O)c2ccc(Oc3ccc4c(c3)C(=O)N(CCC(=O)O)C4=O)cc2C1=O
InChIInChI=1S/C22H16N2O9/c25-17(26)5-7-23-19(29)13-3-1-11(9-15(13)21(23)31)33-12-2-4-14-16(10-12)22(32)24(20(14)30)8-6-18(27)28/h1-4,9-10H,5-8H2,(H,25,26)(H,27,28)
InChIKeyCJNSGGYBLPWMMO-UHFFFAOYSA-N
XLogP1.62
TPSA158.59 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.38
LogP ≤ 51.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[5-[2-(2-carboxyethyl)-1,3-dioxoisoindol-5-yl]oxy-1,3-dioxoisoindol-2-yl]propanoic acid?
The IUPAC name of 3-[5-[2-(2-carboxyethyl)-1,3-dioxoisoindol-5-yl]oxy-1,3-dioxoisoindol-2-yl]propanoic acid (CID 3130477) is 3-[5-[2-(2-carboxyethyl)-1,3-dioxoisoindol-5-yl]oxy-1,3-dioxoisoindol-2-yl]propanoic acid.
What is the SMILES notation for 3-[5-[2-(2-carboxyethyl)-1,3-dioxoisoindol-5-yl]oxy-1,3-dioxoisoindol-2-yl]propanoic acid?
The canonical SMILES for 3-[5-[2-(2-carboxyethyl)-1,3-dioxoisoindol-5-yl]oxy-1,3-dioxoisoindol-2-yl]propanoic acid is O=C(O)CCN1C(=O)c2ccc(Oc3ccc4c(c3)C(=O)N(CCC(=O)O)C4=O)cc2C1=O.
What is the InChIKey of 3-[5-[2-(2-carboxyethyl)-1,3-dioxoisoindol-5-yl]oxy-1,3-dioxoisoindol-2-yl]propanoic acid?
The InChIKey is CJNSGGYBLPWMMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H16N2O9/c25-17(26)5-7-23-19(29)13-3-1-11(9-15(13)21(23)31)33-12-2-4-14-16(10-12)22(32)24(20(14)30)8-6-18(27)28/h1-4,9-10H,5-8H2,(H,25,26)(H,27,28).
What are the key properties of 3-[5-[2-(2-carboxyethyl)-1,3-dioxoisoindol-5-yl]oxy-1,3-dioxoisoindol-2-yl]propanoic acid?
3-[5-[2-(2-carboxyethyl)-1,3-dioxoisoindol-5-yl]oxy-1,3-dioxoisoindol-2-yl]propanoic acid has a molecular weight of 452.38 g/mol, XLogP of 1.62, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-[2-(2-carboxyethyl)-1,3-dioxoisoindol-5-yl]oxy-1,3-dioxoisoindol-2-yl]propanoic acid is sourced from PubChem (CID 3130477), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).