2-(diethylamino)-2-[3-(1,3-dioxoisoindol-2-yl)-2,6-dioxopiperidin-1-yl]propanoic acid

C20H23N3O6 — CID 66547547

IUPAC2-(diethylamino)-2-[3-(1,3-dioxoisoindol-2-yl)-2,6-dioxopiperidin-1-yl]propanoic acid
SMILESCCN(CC)C(C)(C(=O)O)N1C(=O)CCC(N2C(=O)c3ccccc3C2=O)C1=O
InChIInChI=1S/C20H23N3O6/c1-4-21(5-2)20(3,19(28)29)23-15(24)11-10-14(18(23)27)22-16(25)12-8-6-7-9-13(12)17(22)26/h6-9,14H,4-5,10-11H2,1-3H3,(H,28,29)
InChIKeyJUSUFVISFLBWQN-UHFFFAOYSA-N
MW401.42 g/mol
LogP0.94
Rot. Bonds6

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

2-(diethylamino)-2-[3-(1,3-dioxoisoindol-2-yl)-2,6-dioxopiperidin-1-yl]propanoic acid (PubChem CID 66547547) has the molecular formula C20H23N3O6 and a molecular weight of 401.42 g/mol. Its IUPAC name is 2-(diethylamino)-2-[3-(1,3-dioxoisoindol-2-yl)-2,6-dioxopiperidin-1-yl]propanoic acid.

Molecular Properties

Compound Name2-(diethylamino)-2-[3-(1,3-dioxoisoindol-2-yl)-2,6-dioxopiperidin-1-yl]propanoic acid
PubChem CID66547547
Molecular FormulaC20H23N3O6
Molecular Weight401.42 g/mol
Exact Mass401.16
IUPAC Name2-(diethylamino)-2-[3-(1,3-dioxoisoindol-2-yl)-2,6-dioxopiperidin-1-yl]propanoic acid
SMILESCCN(CC)C(C)(C(=O)O)N1C(=O)CCC(N2C(=O)c3ccccc3C2=O)C1=O
InChIInChI=1S/C20H23N3O6/c1-4-21(5-2)20(3,19(28)29)23-15(24)11-10-14(18(23)27)22-16(25)12-8-6-7-9-13(12)17(22)26/h6-9,14H,4-5,10-11H2,1-3H3,(H,28,29)
InChIKeyJUSUFVISFLBWQN-UHFFFAOYSA-N
XLogP0.94
TPSA115.30 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.42
LogP ≤ 50.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-[1-(methoxymethyl)-2,6-dioxopiperidin-3-yl]isoindole-1,3-dione
CID 11289629
[(3S)-3-(1,3-dioxoisoindol-2-yl)-2,6-dioxopiperidin-1-yl]methyl 2-(diethylamino)propanoate
CID 141276601
(2S)-2-[[(2S)-2-aminopropanoyl]amino]-2-[[3-(1,3-dioxoisoindol-2-yl)-2,6-dioxopiperidin-1-yl]methyl]butanoic acid
CID 141276635
4-aminobutanoic acid;2-[1-(hydroxymethyl)-2,6-dioxopiperidin-3-yl]isoindole-1,3-dione
CID 69458289
2-[2,6-dioxo-1-(2-phenylethyl)piperidin-3-yl]isoindole-1,3-dione
CID 11417136
[(3S)-3-(1,3-dioxoisoindol-2-yl)-2,6-dioxopiperidin-1-yl]methyl 2-(dimethylamino)propanoate
CID 141276654
(2S)-3-[(3S)-3-(1,3-dioxoisoindol-2-yl)-2,6-dioxopiperidin-1-yl]-2-methyl-2-(2-pyrrolidin-1-ylpropanoylamino)propanoic acid
CID 66546099
[3-(1,3-dioxoisoindol-2-yl)-2,6-dioxopiperidin-1-yl]methyl 2-(ethylamino)propanoate
CID 70179441
(4R,7S)-7-(1,3-dioxoisoindol-2-yl)-4-methyl-2,3,4,7,8,9-hexahydro-1H-pyridazino[1,2-a]diazepine-6,10-dione
CID 59034023
2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione;2,2,2-trifluoroacetic acid
CID 175762489
(2S)-2-(diethylamino)propanoic acid;4-fluoro-2-[1-(2-hydroxyethyl)-2,6-dioxopiperidin-3-yl]isoindole-1,3-dione
CID 159539869
2-[1-(2-hydroxyethyl)-2,6-dioxopiperidin-3-yl]isoindole-1,3-dione;(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid
CID 69248230

Frequently Asked Questions

What is the IUPAC name of 2-(diethylamino)-2-[3-(1,3-dioxoisoindol-2-yl)-2,6-dioxopiperidin-1-yl]propanoic acid?
The IUPAC name of 2-(diethylamino)-2-[3-(1,3-dioxoisoindol-2-yl)-2,6-dioxopiperidin-1-yl]propanoic acid (CID 66547547) is 2-(diethylamino)-2-[3-(1,3-dioxoisoindol-2-yl)-2,6-dioxopiperidin-1-yl]propanoic acid.
What is the SMILES notation for 2-(diethylamino)-2-[3-(1,3-dioxoisoindol-2-yl)-2,6-dioxopiperidin-1-yl]propanoic acid?
The canonical SMILES for 2-(diethylamino)-2-[3-(1,3-dioxoisoindol-2-yl)-2,6-dioxopiperidin-1-yl]propanoic acid is CCN(CC)C(C)(C(=O)O)N1C(=O)CCC(N2C(=O)c3ccccc3C2=O)C1=O.
What is the InChIKey of 2-(diethylamino)-2-[3-(1,3-dioxoisoindol-2-yl)-2,6-dioxopiperidin-1-yl]propanoic acid?
The InChIKey is JUSUFVISFLBWQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23N3O6/c1-4-21(5-2)20(3,19(28)29)23-15(24)11-10-14(18(23)27)22-16(25)12-8-6-7-9-13(12)17(22)26/h6-9,14H,4-5,10-11H2,1-3H3,(H,28,29).
What are the key properties of 2-(diethylamino)-2-[3-(1,3-dioxoisoindol-2-yl)-2,6-dioxopiperidin-1-yl]propanoic acid?
2-(diethylamino)-2-[3-(1,3-dioxoisoindol-2-yl)-2,6-dioxopiperidin-1-yl]propanoic acid has a molecular weight of 401.42 g/mol, XLogP of 0.94, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(diethylamino)-2-[3-(1,3-dioxoisoindol-2-yl)-2,6-dioxopiperidin-1-yl]propanoic acid is sourced from PubChem (CID 66547547), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).