(2S)-8-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxy-2-methyl-4,7-dioxooctanoic acid

C22H22N2O9 — CID 161345888

IUPAC(2S)-8-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxy-2-methyl-4,7-dioxooctanoic acid
SMILESC[C@@H](CC(=O)CCC(=O)COc1cccc2c1C(=O)N(C1CCC(=O)NC1=O)C2=O)C(=O)O
InChIInChI=1S/C22H22N2O9/c1-11(22(31)32)9-12(25)5-6-13(26)10-33-16-4-2-3-14-18(16)21(30)24(20(14)29)15-7-8-17(27)23-19(15)28/h2-4,11,15H,5-10H2,1H3,(H,31,32)(H,23,27,28)/t11-,15?/m0/s1
InChIKeyMADPIJNLCQCROA-VPHXOMNUSA-N
MW458.42 g/mol
LogP0.50
Rot. Bonds10

About (2S)-8-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxy-2-methyl-4,7-dioxooctanoic acid

(2S)-8-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxy-2-methyl-4,7-dioxooctanoic acid (PubChem CID 161345888) has the molecular formula C22H22N2O9 and a molecular weight of 458.42 g/mol. Its IUPAC name is (2S)-8-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxy-2-methyl-4,7-dioxooctanoic acid.

Molecular Properties

Compound Name(2S)-8-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxy-2-methyl-4,7-dioxooctanoic acid
PubChem CID161345888
Molecular FormulaC22H22N2O9
Molecular Weight458.42 g/mol
Exact Mass458.13
IUPAC Name(2S)-8-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxy-2-methyl-4,7-dioxooctanoic acid
SMILESC[C@@H](CC(=O)CCC(=O)COc1cccc2c1C(=O)N(C1CCC(=O)NC1=O)C2=O)C(=O)O
InChIInChI=1S/C22H22N2O9/c1-11(22(31)32)9-12(25)5-6-13(26)10-33-16-4-2-3-14-18(16)21(30)24(20(14)29)15-7-8-17(27)23-19(15)28/h2-4,11,15H,5-10H2,1H3,(H,31,32)(H,23,27,28)/t11-,15?/m0/s1
InChIKeyMADPIJNLCQCROA-VPHXOMNUSA-N
XLogP0.50
TPSA164.22 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.42
LogP ≤ 50.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

(2S)-4-[[11-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxy-10-oxoundecyl]amino]-2-methyl-4-oxobutanoic acid
CID 160655496
2-[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyethoxy]propanoic acid
CID 175284105
2-(2,6-dioxopiperidin-3-yl)-4-[4-(4-ethylphenyl)-2-oxobutoxy]isoindole-1,3-dione
CID 159541249
tert-butyl (2S)-9-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxy-2-methyl-8-oxononanoate
CID 157241520
2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyacetyl iodide
CID 164925007
2-(2,6-dioxopiperidin-3-yl)-4-(11,11,11-trifluoro-2-oxoundecoxy)isoindole-1,3-dione
CID 158386851
2-(2,6-dioxopiperidin-3-yl)-4-(11-oxododecoxy)isoindole-1,3-dione
CID 170374507
2-[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyethoxy]acetic acid
CID 150803876
N-tert-butyl-2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyacetamide
CID 134384711
5-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxypentanoic acid;methane
CID 159948017
2-(2,6-dioxopiperidin-3-yl)-4-ethoxyisoindole-1,3-dione;ethane
CID 166167636
2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxy-N-ethenylacetamide
CID 166735269

Frequently Asked Questions

What is the IUPAC name of (2S)-8-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxy-2-methyl-4,7-dioxooctanoic acid?
The IUPAC name of (2S)-8-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxy-2-methyl-4,7-dioxooctanoic acid (CID 161345888) is (2S)-8-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxy-2-methyl-4,7-dioxooctanoic acid.
What is the SMILES notation for (2S)-8-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxy-2-methyl-4,7-dioxooctanoic acid?
The canonical SMILES for (2S)-8-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxy-2-methyl-4,7-dioxooctanoic acid is C[C@@H](CC(=O)CCC(=O)COc1cccc2c1C(=O)N(C1CCC(=O)NC1=O)C2=O)C(=O)O.
What is the InChIKey of (2S)-8-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxy-2-methyl-4,7-dioxooctanoic acid?
The InChIKey is MADPIJNLCQCROA-VPHXOMNUSA-N. The full InChI is InChI=1S/C22H22N2O9/c1-11(22(31)32)9-12(25)5-6-13(26)10-33-16-4-2-3-14-18(16)21(30)24(20(14)29)15-7-8-17(27)23-19(15)28/h2-4,11,15H,5-10H2,1H3,(H,31,32)(H,23,27,28)/t11-,15?/m0/s1.
What are the key properties of (2S)-8-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxy-2-methyl-4,7-dioxooctanoic acid?
(2S)-8-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxy-2-methyl-4,7-dioxooctanoic acid has a molecular weight of 458.42 g/mol, XLogP of 0.50, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-8-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxy-2-methyl-4,7-dioxooctanoic acid is sourced from PubChem (CID 161345888), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).