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

C22H16N2O8 — CID 23907857

IUPAC3-[5-[2-(2-carboxyethyl)-1,3-dioxoisoindol-5-yl]-1,3-dioxoisoindol-2-yl]propanoic acid
SMILESO=C(O)CCN1C(=O)c2ccc(-c3ccc4c(c3)C(=O)N(CCC(=O)O)C4=O)cc2C1=O
InChIInChI=1S/C22H16N2O8/c25-17(26)5-7-23-19(29)13-3-1-11(9-15(13)21(23)31)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)
InChIKeySCBQMEWOKOCDPE-UHFFFAOYSA-N
MW436.38 g/mol
LogP1.50
Rot. Bonds7

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

3-[5-[2-(2-carboxyethyl)-1,3-dioxoisoindol-5-yl]-1,3-dioxoisoindol-2-yl]propanoic acid (PubChem CID 23907857) has the molecular formula C22H16N2O8 and a molecular weight of 436.38 g/mol. Its IUPAC name is 3-[5-[2-(2-carboxyethyl)-1,3-dioxoisoindol-5-yl]-1,3-dioxoisoindol-2-yl]propanoic acid.

Molecular Properties

Compound Name3-[5-[2-(2-carboxyethyl)-1,3-dioxoisoindol-5-yl]-1,3-dioxoisoindol-2-yl]propanoic acid
PubChem CID23907857
Molecular FormulaC22H16N2O8
Molecular Weight436.38 g/mol
Exact Mass436.09
IUPAC Name3-[5-[2-(2-carboxyethyl)-1,3-dioxoisoindol-5-yl]-1,3-dioxoisoindol-2-yl]propanoic acid
SMILESO=C(O)CCN1C(=O)c2ccc(-c3ccc4c(c3)C(=O)N(CCC(=O)O)C4=O)cc2C1=O
InChIInChI=1S/C22H16N2O8/c25-17(26)5-7-23-19(29)13-3-1-11(9-15(13)21(23)31)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)
InChIKeySCBQMEWOKOCDPE-UHFFFAOYSA-N
XLogP1.50
TPSA149.36 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.38
LogP ≤ 51.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

3-(5-methoxy-1,3-dioxoisoindol-2-yl)propanoic acid
CID 117031888
4-aminobutanoic acid;4-[5-[2-(3-carboxypropyl)-1,3-dioxoisoindol-5-yl]-1,3-dioxoisoindol-2-yl]butanoic acid;5-(1,3-dioxo-2-benzofuran-5-yl)-2-benzofuran-1,3-dione
CID 158079244
3-[2-(2-carboxyethyl)-3,5-dimethylidene-1,7-dioxopyrrolo[3,4-f]isoindol-6-yl]propanoic acid
CID 139637820
6-(5-nitro-1,3-dioxoisoindol-2-yl)hexanoic acid
CID 3089465
3-(5-fluoro-1,3-dioxoisoindol-2-yl)propanoate
CID 3305675
methyl 6-[5-[2-(6-methoxy-6-oxohexyl)-1,3-dioxoisoindol-5-yl]-1,3-dioxoisoindol-2-yl]hexanoate
CID 101160848
5-[4-(1,3-dioxo-2-undecylisoindol-5-yl)phenyl]-2-undecylisoindole-1,3-dione
CID 100956240
3-(2-butyl-1,3-dioxoisoindol-5-yl)propanoic acid
CID 58822045
4-(1,3-dioxo-5-prop-1-ynylisoindol-2-yl)butanoic acid
CID 67477596
6-(1,3-dioxoisoindol-2-yl)hexanoic acid;manganese
CID 174657326
5-(1,3-dioxo-2-benzofuran-5-yl)-2-benzofuran-1,3-dione;2-(2-hydroxyethyl)-5-[2-(2-hydroxyethyl)-1,3-dioxoisoindol-5-yl]isoindole-1,3-dione
CID 159596878
3-[5-[(2-methylfuran-3-carbonyl)amino]-1,3-dioxoisoindol-2-yl]propanoic acid
CID 17359001

Frequently Asked Questions

What is the IUPAC name of 3-[5-[2-(2-carboxyethyl)-1,3-dioxoisoindol-5-yl]-1,3-dioxoisoindol-2-yl]propanoic acid?
The IUPAC name of 3-[5-[2-(2-carboxyethyl)-1,3-dioxoisoindol-5-yl]-1,3-dioxoisoindol-2-yl]propanoic acid (CID 23907857) is 3-[5-[2-(2-carboxyethyl)-1,3-dioxoisoindol-5-yl]-1,3-dioxoisoindol-2-yl]propanoic acid.
What is the SMILES notation for 3-[5-[2-(2-carboxyethyl)-1,3-dioxoisoindol-5-yl]-1,3-dioxoisoindol-2-yl]propanoic acid?
The canonical SMILES for 3-[5-[2-(2-carboxyethyl)-1,3-dioxoisoindol-5-yl]-1,3-dioxoisoindol-2-yl]propanoic acid is O=C(O)CCN1C(=O)c2ccc(-c3ccc4c(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]-1,3-dioxoisoindol-2-yl]propanoic acid?
The InChIKey is SCBQMEWOKOCDPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H16N2O8/c25-17(26)5-7-23-19(29)13-3-1-11(9-15(13)21(23)31)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]-1,3-dioxoisoindol-2-yl]propanoic acid?
3-[5-[2-(2-carboxyethyl)-1,3-dioxoisoindol-5-yl]-1,3-dioxoisoindol-2-yl]propanoic acid has a molecular weight of 436.38 g/mol, XLogP of 1.50, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-[2-(2-carboxyethyl)-1,3-dioxoisoindol-5-yl]-1,3-dioxoisoindol-2-yl]propanoic acid is sourced from PubChem (CID 23907857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).