3-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]amino]-2-oxoethoxy]propanoic acid

C18H17N3O8 — CID 166994465

IUPAC3-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]amino]-2-oxoethoxy]propanoic acid
SMILESO=C(O)CCOCC(=O)Nc1ccc2c(c1)C(=O)N(C1CCC(=O)NC1=O)C2=O
InChIInChI=1S/C18H17N3O8/c22-13-4-3-12(16(26)20-13)21-17(27)10-2-1-9(7-11(10)18(21)28)19-14(23)8-29-6-5-15(24)25/h1-2,7,12H,3-6,8H2,(H,19,23)(H,24,25)(H,20,22,26)
InChIKeyKDJTWXUYRLFJLQ-UHFFFAOYSA-N
MW403.35 g/mol
LogP-0.48
Rot. Bonds7

About 3-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]amino]-2-oxoethoxy]propanoic acid

3-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]amino]-2-oxoethoxy]propanoic acid (PubChem CID 166994465) has the molecular formula C18H17N3O8 and a molecular weight of 403.35 g/mol. Its IUPAC name is 3-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]amino]-2-oxoethoxy]propanoic acid.

Molecular Properties

Compound Name3-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]amino]-2-oxoethoxy]propanoic acid
PubChem CID166994465
Molecular FormulaC18H17N3O8
Molecular Weight403.35 g/mol
Exact Mass403.10
IUPAC Name3-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]amino]-2-oxoethoxy]propanoic acid
SMILESO=C(O)CCOCC(=O)Nc1ccc2c(c1)C(=O)N(C1CCC(=O)NC1=O)C2=O
InChIInChI=1S/C18H17N3O8/c22-13-4-3-12(16(26)20-13)21-17(27)10-2-1-9(7-11(10)18(21)28)19-14(23)8-29-6-5-15(24)25/h1-2,7,12H,3-6,8H2,(H,19,23)(H,24,25)(H,20,22,26)
InChIKeyKDJTWXUYRLFJLQ-UHFFFAOYSA-N
XLogP-0.48
TPSA159.18 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.35
LogP ≤ 5-0.48
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 3-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]amino]-2-oxoethoxy]propanoic acid with MolForge

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Related Compounds

tert-butyl N-[2-[2-[2-[2-[2-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]amino]-2-oxoethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]carbamate
CID 154659290
N-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]butanamide
CID 163906697
2-[2-[2-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]amino]ethoxy]ethoxy]ethoxy]acetic acid
CID 171566931
3-[3-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]propoxy]propanoic acid
CID 146485046
N-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]prop-2-enamide
CID 121448709
aniline;N-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]acetamide
CID 159636176
2-(2,6-dioxopiperidin-3-yl)-5-(methylamino)isoindole-1,3-dione;ethane
CID 166535785
methyl 1-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]amino]-2-oxoethyl]-4-hydroxypyrrolidine-2-carboxylate
CID 166429544
(2,2,2-trifluoroacetyl) 3-[2-[2-[2-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]amino]ethoxy]ethoxy]ethoxy]ethoxy]propanoate
CID 166681221
methyl 4-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]carbamoyl]cubane-1-carboxylate
CID 171393695
2-(2,6-dioxopiperidin-3-yl)-5-[2-[2-[2-(2-iodoethoxy)ethoxy]ethoxy]ethylamino]isoindole-1,3-dione
CID 139402582
(2,2,2-trifluoroacetyl) 3-[2-[2-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]amino]ethoxy]ethoxy]ethoxy]propaneperoxoate
CID 156811854

Frequently Asked Questions

What is the IUPAC name of 3-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]amino]-2-oxoethoxy]propanoic acid?
The IUPAC name of 3-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]amino]-2-oxoethoxy]propanoic acid (CID 166994465) is 3-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]amino]-2-oxoethoxy]propanoic acid.
What is the SMILES notation for 3-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]amino]-2-oxoethoxy]propanoic acid?
The canonical SMILES for 3-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]amino]-2-oxoethoxy]propanoic acid is O=C(O)CCOCC(=O)Nc1ccc2c(c1)C(=O)N(C1CCC(=O)NC1=O)C2=O.
What is the InChIKey of 3-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]amino]-2-oxoethoxy]propanoic acid?
The InChIKey is KDJTWXUYRLFJLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17N3O8/c22-13-4-3-12(16(26)20-13)21-17(27)10-2-1-9(7-11(10)18(21)28)19-14(23)8-29-6-5-15(24)25/h1-2,7,12H,3-6,8H2,(H,19,23)(H,24,25)(H,20,22,26).
What are the key properties of 3-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]amino]-2-oxoethoxy]propanoic acid?
3-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]amino]-2-oxoethoxy]propanoic acid has a molecular weight of 403.35 g/mol, XLogP of -0.48, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]amino]-2-oxoethoxy]propanoic acid is sourced from PubChem (CID 166994465), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).