3-[2-[2-[[2-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]oxy]acetyl]amino]ethoxy]ethoxy]propanoic acid

C22H27N3O9 — CID 167471038

IUPAC3-[2-[2-[[2-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]oxy]acetyl]amino]ethoxy]ethoxy]propanoic acid
SMILESO=C(O)CCOCCOCCNC(=O)COc1cccc2c1CN(C1CCC(=O)NC1=O)C2=O
InChIInChI=1S/C22H27N3O9/c26-18-5-4-16(21(30)24-18)25-12-15-14(22(25)31)2-1-3-17(15)34-13-19(27)23-7-9-33-11-10-32-8-6-20(28)29/h1-3,16H,4-13H2,(H,23,27)(H,28,29)(H,24,26,30)
InChIKeyZSKXCWLIZIAFTD-UHFFFAOYSA-N
MW477.47 g/mol
LogP-0.55
Rot. Bonds13

About 3-[2-[2-[[2-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]oxy]acetyl]amino]ethoxy]ethoxy]propanoic acid

3-[2-[2-[[2-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]oxy]acetyl]amino]ethoxy]ethoxy]propanoic acid (PubChem CID 167471038) has the molecular formula C22H27N3O9 and a molecular weight of 477.47 g/mol. Its IUPAC name is 3-[2-[2-[[2-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]oxy]acetyl]amino]ethoxy]ethoxy]propanoic acid.

Molecular Properties

Compound Name3-[2-[2-[[2-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]oxy]acetyl]amino]ethoxy]ethoxy]propanoic acid
PubChem CID167471038
Molecular FormulaC22H27N3O9
Molecular Weight477.47 g/mol
Exact Mass477.17
IUPAC Name3-[2-[2-[[2-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]oxy]acetyl]amino]ethoxy]ethoxy]propanoic acid
SMILESO=C(O)CCOCCOCCNC(=O)COc1cccc2c1CN(C1CCC(=O)NC1=O)C2=O
InChIInChI=1S/C22H27N3O9/c26-18-5-4-16(21(30)24-18)25-12-15-14(22(25)31)2-1-3-17(15)34-13-19(27)23-7-9-33-11-10-32-8-6-20(28)29/h1-3,16H,4-13H2,(H,23,27)(H,28,29)(H,24,26,30)
InChIKeyZSKXCWLIZIAFTD-UHFFFAOYSA-N
XLogP-0.55
TPSA160.57 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds13
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.47
LogP ≤ 5-0.55
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

3-[2-[2-[2-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]oxy]ethoxy]ethoxy]ethoxy]propanoic acid
CID 175669276
3-[2-[2-[2-[2-[[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyacetyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]propanoic acid
CID 138689178
N-(4-aminobutyl)-2-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]oxy]acetamide
CID 121439768
tert-butyl 3-[2-[2-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]oxy]ethoxy]ethoxy]propanoate
CID 171481129
3-[3-oxo-7-[2-[2-(2-propoxyethoxy)ethoxy]ethoxy]-1H-isoindol-2-yl]piperidine-2,6-dione
CID 155673284
3-[3-oxo-7-(2-phenylethoxy)-1H-isoindol-2-yl]piperidine-2,6-dione
CID 25015584
3-[3-oxo-7-[2-[2-[2-(2-phenylmethoxyethoxy)ethoxy]ethoxy]ethoxy]-1H-isoindol-2-yl]piperidine-2,6-dione
CID 168899332
N-[2-[2-[2-[2-[[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyacetyl]amino]ethoxy]ethoxy]ethoxy]ethyl]-2-hydroxyacetamide
CID 167048791
N-[2-[2-(2-aminoethoxy)ethoxy]ethyl]-2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyacetamide
CID 121439751
N-[2-[2-[2-(2-acetamidoethoxy)ethoxy]ethoxy]ethyl]-2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyacetamide
CID 170060386
4-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]-N-(2-ethoxyethyl)benzamide
CID 166423082
N-[2-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethoxy]ethyl]-2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyacetamide;hydrochloride
CID 134160247

Frequently Asked Questions

What is the IUPAC name of 3-[2-[2-[[2-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]oxy]acetyl]amino]ethoxy]ethoxy]propanoic acid?
The IUPAC name of 3-[2-[2-[[2-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]oxy]acetyl]amino]ethoxy]ethoxy]propanoic acid (CID 167471038) is 3-[2-[2-[[2-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]oxy]acetyl]amino]ethoxy]ethoxy]propanoic acid.
What is the SMILES notation for 3-[2-[2-[[2-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]oxy]acetyl]amino]ethoxy]ethoxy]propanoic acid?
The canonical SMILES for 3-[2-[2-[[2-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]oxy]acetyl]amino]ethoxy]ethoxy]propanoic acid is O=C(O)CCOCCOCCNC(=O)COc1cccc2c1CN(C1CCC(=O)NC1=O)C2=O.
What is the InChIKey of 3-[2-[2-[[2-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]oxy]acetyl]amino]ethoxy]ethoxy]propanoic acid?
The InChIKey is ZSKXCWLIZIAFTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27N3O9/c26-18-5-4-16(21(30)24-18)25-12-15-14(22(25)31)2-1-3-17(15)34-13-19(27)23-7-9-33-11-10-32-8-6-20(28)29/h1-3,16H,4-13H2,(H,23,27)(H,28,29)(H,24,26,30).
What are the key properties of 3-[2-[2-[[2-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]oxy]acetyl]amino]ethoxy]ethoxy]propanoic acid?
3-[2-[2-[[2-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]oxy]acetyl]amino]ethoxy]ethoxy]propanoic acid has a molecular weight of 477.47 g/mol, XLogP of -0.55, 13 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[2-[[2-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]oxy]acetyl]amino]ethoxy]ethoxy]propanoic acid is sourced from PubChem (CID 167471038), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).