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

C19H21N3O6 — CID 166426009

IUPAC3-[[2-(2,6-dioxopiperidin-3-yl)-3-oxo-1H-isoindole-5-carbonyl]amino]-2,2-dimethylpropanoic acid
SMILESCC(C)(CNC(=O)c1ccc2c(c1)C(=O)N(C1CCC(=O)NC1=O)C2)C(=O)O
InChIInChI=1S/C19H21N3O6/c1-19(2,18(27)28)9-20-15(24)10-3-4-11-8-22(17(26)12(11)7-10)13-5-6-14(23)21-16(13)25/h3-4,7,13H,5-6,8-9H2,1-2H3,(H,20,24)(H,27,28)(H,21,23,25)
InChIKeyCTCLFLJMOFAZCH-UHFFFAOYSA-N
MW387.39 g/mol
LogP0.29
Rot. Bonds5

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

3-[[2-(2,6-dioxopiperidin-3-yl)-3-oxo-1H-isoindole-5-carbonyl]amino]-2,2-dimethylpropanoic acid (PubChem CID 166426009) has the molecular formula C19H21N3O6 and a molecular weight of 387.39 g/mol. Its IUPAC name is 3-[[2-(2,6-dioxopiperidin-3-yl)-3-oxo-1H-isoindole-5-carbonyl]amino]-2,2-dimethylpropanoic acid.

Molecular Properties

Compound Name3-[[2-(2,6-dioxopiperidin-3-yl)-3-oxo-1H-isoindole-5-carbonyl]amino]-2,2-dimethylpropanoic acid
PubChem CID166426009
Molecular FormulaC19H21N3O6
Molecular Weight387.39 g/mol
Exact Mass387.14
IUPAC Name3-[[2-(2,6-dioxopiperidin-3-yl)-3-oxo-1H-isoindole-5-carbonyl]amino]-2,2-dimethylpropanoic acid
SMILESCC(C)(CNC(=O)c1ccc2c(c1)C(=O)N(C1CCC(=O)NC1=O)C2)C(=O)O
InChIInChI=1S/C19H21N3O6/c1-19(2,18(27)28)9-20-15(24)10-3-4-11-8-22(17(26)12(11)7-10)13-5-6-14(23)21-16(13)25/h3-4,7,13H,5-6,8-9H2,1-2H3,(H,20,24)(H,27,28)(H,21,23,25)
InChIKeyCTCLFLJMOFAZCH-UHFFFAOYSA-N
XLogP0.29
TPSA132.88 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.39
LogP ≤ 50.29
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 3-[[2-(2,6-dioxopiperidin-3-yl)-3-oxo-1H-isoindole-5-carbonyl]amino]-2,2-dimethylpropanoic 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
N-[(5-tert-butylthiophen-2-yl)methyl]-2-(2,6-dioxopiperidin-3-yl)-3-oxo-1H-isoindole-5-carboxamide
CID 166425717
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
2-(2,6-dioxopiperidin-3-yl)-N-(4-ethylsulfonylbenzoyl)-3-oxo-1H-isoindole-5-carboxamide
CID 67023258
N-[2-(2,6-dioxopiperidin-3-yl)-3-oxo-1H-isoindol-5-yl]-2,2-dimethylpropanamide
CID 166410779
tert-butyl N-[7-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindole-5-carbonyl]amino]heptyl]carbamate
CID 175891825
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-[(3,4-dimethylphenyl)carbamoyl]-2-(2,6-dioxopiperidin-3-yl)-3-oxo-1H-isoindole-5-carboxamide
CID 67023236
3-[3-[[2-(2,6-dioxopiperidin-3-yl)-3-oxo-1H-isoindole-5-carbonyl]amino]phenyl]propanoic acid
CID 166426036

Frequently Asked Questions

What is the IUPAC name of 3-[[2-(2,6-dioxopiperidin-3-yl)-3-oxo-1H-isoindole-5-carbonyl]amino]-2,2-dimethylpropanoic acid?
The IUPAC name of 3-[[2-(2,6-dioxopiperidin-3-yl)-3-oxo-1H-isoindole-5-carbonyl]amino]-2,2-dimethylpropanoic acid (CID 166426009) is 3-[[2-(2,6-dioxopiperidin-3-yl)-3-oxo-1H-isoindole-5-carbonyl]amino]-2,2-dimethylpropanoic acid.
What is the SMILES notation for 3-[[2-(2,6-dioxopiperidin-3-yl)-3-oxo-1H-isoindole-5-carbonyl]amino]-2,2-dimethylpropanoic acid?
The canonical SMILES for 3-[[2-(2,6-dioxopiperidin-3-yl)-3-oxo-1H-isoindole-5-carbonyl]amino]-2,2-dimethylpropanoic acid is CC(C)(CNC(=O)c1ccc2c(c1)C(=O)N(C1CCC(=O)NC1=O)C2)C(=O)O.
What is the InChIKey of 3-[[2-(2,6-dioxopiperidin-3-yl)-3-oxo-1H-isoindole-5-carbonyl]amino]-2,2-dimethylpropanoic acid?
The InChIKey is CTCLFLJMOFAZCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21N3O6/c1-19(2,18(27)28)9-20-15(24)10-3-4-11-8-22(17(26)12(11)7-10)13-5-6-14(23)21-16(13)25/h3-4,7,13H,5-6,8-9H2,1-2H3,(H,20,24)(H,27,28)(H,21,23,25).
What are the key properties of 3-[[2-(2,6-dioxopiperidin-3-yl)-3-oxo-1H-isoindole-5-carbonyl]amino]-2,2-dimethylpropanoic acid?
3-[[2-(2,6-dioxopiperidin-3-yl)-3-oxo-1H-isoindole-5-carbonyl]amino]-2,2-dimethylpropanoic acid has a molecular weight of 387.39 g/mol, XLogP of 0.29, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-(2,6-dioxopiperidin-3-yl)-3-oxo-1H-isoindole-5-carbonyl]amino]-2,2-dimethylpropanoic acid is sourced from PubChem (CID 166426009), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).