4-[2-[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]sulfinylethoxy]ethylamino]-4-oxobutanoic acid

C21H23N3O9S — CID 153351586

IUPAC4-[2-[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]sulfinylethoxy]ethylamino]-4-oxobutanoic acid
SMILESO=C(O)CCC(=O)NCCOCCS(=O)c1cccc2c1C(=O)N(C1CCC(=O)NC1=O)C2=O
InChIInChI=1S/C21H23N3O9S/c25-15(6-7-17(27)28)22-8-9-33-10-11-34(32)14-3-1-2-12-18(14)21(31)24(20(12)30)13-4-5-16(26)23-19(13)29/h1-3,13H,4-11H2,(H,22,25)(H,27,28)(H,23,26,29)
InChIKeyLMODBFXKWAMDIM-UHFFFAOYSA-N
MW493.49 g/mol
LogP-0.81
Rot. Bonds11

About 4-[2-[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]sulfinylethoxy]ethylamino]-4-oxobutanoic acid

4-[2-[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]sulfinylethoxy]ethylamino]-4-oxobutanoic acid (PubChem CID 153351586) has the molecular formula C21H23N3O9S and a molecular weight of 493.49 g/mol. Its IUPAC name is 4-[2-[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]sulfinylethoxy]ethylamino]-4-oxobutanoic acid.

Molecular Properties

Compound Name4-[2-[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]sulfinylethoxy]ethylamino]-4-oxobutanoic acid
PubChem CID153351586
Molecular FormulaC21H23N3O9S
Molecular Weight493.49 g/mol
Exact Mass493.12
IUPAC Name4-[2-[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]sulfinylethoxy]ethylamino]-4-oxobutanoic acid
SMILESO=C(O)CCC(=O)NCCOCCS(=O)c1cccc2c1C(=O)N(C1CCC(=O)NC1=O)C2=O
InChIInChI=1S/C21H23N3O9S/c25-15(6-7-17(27)28)22-8-9-33-10-11-34(32)14-3-1-2-12-18(14)21(31)24(20(12)30)13-4-5-16(26)23-19(13)29/h1-3,13H,4-11H2,(H,22,25)(H,27,28)(H,23,26,29)
InChIKeyLMODBFXKWAMDIM-UHFFFAOYSA-N
XLogP-0.81
TPSA176.25 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500493.49
LogP ≤ 5-0.81
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-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyacetyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]propanoic acid
CID 138689178
4-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethylsulfinyl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione
CID 153351547
3-[5-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxypentanoylamino]propanoic acid
CID 166007679
5-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]ethylamino]-5-oxopentanoic acid
CID 156828353
2-[2-[2-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]ethoxy]ethoxy]ethoxy]ethylcarbamic acid
CID 146309802
2-[2-[2-[2-[2-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylcarbamic acid
CID 166772095
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
2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxy-N-[2-(2-hydroxyethoxy)ethyl]acetamide;ethane
CID 178004650
N-[2-[2-[2-(2-acetamidoethoxy)ethoxy]ethoxy]ethyl]-2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyacetamide
CID 170060386
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-aminoethoxy)ethoxy]ethyl]-2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]acetamide;hydrochloride
CID 162642736
2-(2,6-dioxopiperidin-3-yl)-1,3-dioxo-N-[2-[2-(2-phenylmethoxyethoxy)ethoxy]ethyl]isoindole-4-carboxamide
CID 164615010

Frequently Asked Questions

What is the IUPAC name of 4-[2-[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]sulfinylethoxy]ethylamino]-4-oxobutanoic acid?
The IUPAC name of 4-[2-[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]sulfinylethoxy]ethylamino]-4-oxobutanoic acid (CID 153351586) is 4-[2-[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]sulfinylethoxy]ethylamino]-4-oxobutanoic acid.
What is the SMILES notation for 4-[2-[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]sulfinylethoxy]ethylamino]-4-oxobutanoic acid?
The canonical SMILES for 4-[2-[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]sulfinylethoxy]ethylamino]-4-oxobutanoic acid is O=C(O)CCC(=O)NCCOCCS(=O)c1cccc2c1C(=O)N(C1CCC(=O)NC1=O)C2=O.
What is the InChIKey of 4-[2-[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]sulfinylethoxy]ethylamino]-4-oxobutanoic acid?
The InChIKey is LMODBFXKWAMDIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23N3O9S/c25-15(6-7-17(27)28)22-8-9-33-10-11-34(32)14-3-1-2-12-18(14)21(31)24(20(12)30)13-4-5-16(26)23-19(13)29/h1-3,13H,4-11H2,(H,22,25)(H,27,28)(H,23,26,29).
What are the key properties of 4-[2-[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]sulfinylethoxy]ethylamino]-4-oxobutanoic acid?
4-[2-[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]sulfinylethoxy]ethylamino]-4-oxobutanoic acid has a molecular weight of 493.49 g/mol, XLogP of -0.81, 11 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]sulfinylethoxy]ethylamino]-4-oxobutanoic acid is sourced from PubChem (CID 153351586), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).