3-[3-[[2-(2,6-dioxopiperidin-3-yl)-3-oxo-1H-isoindole-5-carbonyl]amino]phenyl]propanoic acid

C23H21N3O6 — CID 166426036

IUPAC3-[3-[[2-(2,6-dioxopiperidin-3-yl)-3-oxo-1H-isoindole-5-carbonyl]amino]phenyl]propanoic acid
SMILESO=C(O)CCc1cccc(NC(=O)c2ccc3c(c2)C(=O)N(C2CCC(=O)NC2=O)C3)c1
InChIInChI=1S/C23H21N3O6/c27-19-8-7-18(22(31)25-19)26-12-15-6-5-14(11-17(15)23(26)32)21(30)24-16-3-1-2-13(10-16)4-9-20(28)29/h1-3,5-6,10-11,18H,4,7-9,12H2,(H,24,30)(H,28,29)(H,25,27,31)
InChIKeyGIJBRIPPWFEQQE-UHFFFAOYSA-N
MW435.44 g/mol
LogP1.72
Rot. Bonds6

About 3-[3-[[2-(2,6-dioxopiperidin-3-yl)-3-oxo-1H-isoindole-5-carbonyl]amino]phenyl]propanoic acid

3-[3-[[2-(2,6-dioxopiperidin-3-yl)-3-oxo-1H-isoindole-5-carbonyl]amino]phenyl]propanoic acid (PubChem CID 166426036) has the molecular formula C23H21N3O6 and a molecular weight of 435.44 g/mol. Its IUPAC name is 3-[3-[[2-(2,6-dioxopiperidin-3-yl)-3-oxo-1H-isoindole-5-carbonyl]amino]phenyl]propanoic acid.

Molecular Properties

Compound Name3-[3-[[2-(2,6-dioxopiperidin-3-yl)-3-oxo-1H-isoindole-5-carbonyl]amino]phenyl]propanoic acid
PubChem CID166426036
Molecular FormulaC23H21N3O6
Molecular Weight435.44 g/mol
Exact Mass435.14
IUPAC Name3-[3-[[2-(2,6-dioxopiperidin-3-yl)-3-oxo-1H-isoindole-5-carbonyl]amino]phenyl]propanoic acid
SMILESO=C(O)CCc1cccc(NC(=O)c2ccc3c(c2)C(=O)N(C2CCC(=O)NC2=O)C3)c1
InChIInChI=1S/C23H21N3O6/c27-19-8-7-18(22(31)25-19)26-12-15-6-5-14(11-17(15)23(26)32)21(30)24-16-3-1-2-13(10-16)4-9-20(28)29/h1-3,5-6,10-11,18H,4,7-9,12H2,(H,24,30)(H,28,29)(H,25,27,31)
InChIKeyGIJBRIPPWFEQQE-UHFFFAOYSA-N
XLogP1.72
TPSA132.88 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.44
LogP ≤ 51.72
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 3-[3-[[2-(2,6-dioxopiperidin-3-yl)-3-oxo-1H-isoindole-5-carbonyl]amino]phenyl]propanoic acid with MolForge

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Related Compounds

4-[[2-(2,6-dioxopiperidin-3-yl)-3-oxo-1H-isoindole-5-carbonyl]amino]-4-methylpentanoic acid
CID 166426015
2-[1-[[2-(2,6-dioxopiperidin-3-yl)-3-oxo-1H-isoindole-5-carbonyl]amino]cyclopentyl]acetic acid
CID 166426025
N-[[4-(aminomethyl)phenyl]methyl]-2-(2,6-dioxopiperidin-3-yl)-3-oxo-1H-isoindole-5-carboxamide
CID 166426269
1-[[2-(2,6-dioxopiperidin-3-yl)-3-oxo-1H-isoindole-5-carbonyl]amino]cyclohexane-1-carboxylic acid
CID 166426013
N,N'-bis[2-(2,6-dioxopiperidin-3-yl)-3-oxo-1H-isoindol-5-yl]propanediamide
CID 166027073
N-[3-[[4-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]piperidin-1-yl]methyl]phenyl]benzamide
CID 167293493
3-[[2-(2,6-dioxopiperidin-3-yl)-3-oxo-1H-isoindole-5-carbonyl]amino]-2,2-dimethylpropanoic acid
CID 166426009
N-[(3,4-dimethylphenyl)carbamoyl]-2-(2,6-dioxopiperidin-3-yl)-3-oxo-1H-isoindole-5-carboxamide
CID 67023236
N-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]-3-phenoxybenzamide
CID 171088472
4-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindole-5-carbonyl]amino]butanoic acid
CID 166425977
5-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindole-5-carbonyl]amino]pentanoic acid
CID 166425957
N-(2,3-dihydro-1H-indol-6-yl)-2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindole-5-carboxamide;hydrochloride
CID 166425888

Frequently Asked Questions

What is the IUPAC name of 3-[3-[[2-(2,6-dioxopiperidin-3-yl)-3-oxo-1H-isoindole-5-carbonyl]amino]phenyl]propanoic acid?
The IUPAC name of 3-[3-[[2-(2,6-dioxopiperidin-3-yl)-3-oxo-1H-isoindole-5-carbonyl]amino]phenyl]propanoic acid (CID 166426036) is 3-[3-[[2-(2,6-dioxopiperidin-3-yl)-3-oxo-1H-isoindole-5-carbonyl]amino]phenyl]propanoic acid.
What is the SMILES notation for 3-[3-[[2-(2,6-dioxopiperidin-3-yl)-3-oxo-1H-isoindole-5-carbonyl]amino]phenyl]propanoic acid?
The canonical SMILES for 3-[3-[[2-(2,6-dioxopiperidin-3-yl)-3-oxo-1H-isoindole-5-carbonyl]amino]phenyl]propanoic acid is O=C(O)CCc1cccc(NC(=O)c2ccc3c(c2)C(=O)N(C2CCC(=O)NC2=O)C3)c1.
What is the InChIKey of 3-[3-[[2-(2,6-dioxopiperidin-3-yl)-3-oxo-1H-isoindole-5-carbonyl]amino]phenyl]propanoic acid?
The InChIKey is GIJBRIPPWFEQQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21N3O6/c27-19-8-7-18(22(31)25-19)26-12-15-6-5-14(11-17(15)23(26)32)21(30)24-16-3-1-2-13(10-16)4-9-20(28)29/h1-3,5-6,10-11,18H,4,7-9,12H2,(H,24,30)(H,28,29)(H,25,27,31).
What are the key properties of 3-[3-[[2-(2,6-dioxopiperidin-3-yl)-3-oxo-1H-isoindole-5-carbonyl]amino]phenyl]propanoic acid?
3-[3-[[2-(2,6-dioxopiperidin-3-yl)-3-oxo-1H-isoindole-5-carbonyl]amino]phenyl]propanoic acid has a molecular weight of 435.44 g/mol, XLogP of 1.72, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[[2-(2,6-dioxopiperidin-3-yl)-3-oxo-1H-isoindole-5-carbonyl]amino]phenyl]propanoic acid is sourced from PubChem (CID 166426036), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).