3-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindole-4-carbonyl]amino]butanoic acid

C18H19N3O6 — CID 166426077

IUPAC3-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindole-4-carbonyl]amino]butanoic acid
SMILESCC(CC(=O)O)NC(=O)c1cccc2c1CN(C1CCC(=O)NC1=O)C2=O
InChIInChI=1S/C18H19N3O6/c1-9(7-15(23)24)19-16(25)10-3-2-4-11-12(10)8-21(18(11)27)13-5-6-14(22)20-17(13)26/h2-4,9,13H,5-8H2,1H3,(H,19,25)(H,23,24)(H,20,22,26)
InChIKeyVLKSXDZKRFOFDN-UHFFFAOYSA-N
MW373.37 g/mol
LogP0.04
Rot. Bonds5

About 3-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindole-4-carbonyl]amino]butanoic acid

3-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindole-4-carbonyl]amino]butanoic acid (PubChem CID 166426077) has the molecular formula C18H19N3O6 and a molecular weight of 373.37 g/mol. Its IUPAC name is 3-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindole-4-carbonyl]amino]butanoic acid.

Molecular Properties

Compound Name3-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindole-4-carbonyl]amino]butanoic acid
PubChem CID166426077
Molecular FormulaC18H19N3O6
Molecular Weight373.37 g/mol
Exact Mass373.13
IUPAC Name3-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindole-4-carbonyl]amino]butanoic acid
SMILESCC(CC(=O)O)NC(=O)c1cccc2c1CN(C1CCC(=O)NC1=O)C2=O
InChIInChI=1S/C18H19N3O6/c1-9(7-15(23)24)19-16(25)10-3-2-4-11-12(10)8-21(18(11)27)13-5-6-14(22)20-17(13)26/h2-4,9,13H,5-8H2,1H3,(H,19,25)(H,23,24)(H,20,22,26)
InChIKeyVLKSXDZKRFOFDN-UHFFFAOYSA-N
XLogP0.04
TPSA132.88 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.37
LogP ≤ 50.04
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)-1-oxo-3H-isoindole-4-carbonyl]amino]butanoic acid with MolForge

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Related Compounds

2-(2,6-dioxopiperidin-3-yl)-N-(2-methylcyclopropyl)-1-oxo-3H-isoindole-4-carboxamide
CID 146149971
3-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]sulfanyl]propanoic acid
CID 151909343
N-(4-amino-2-methylbutan-2-yl)-2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindole-4-carboxamide;hydrochloride
CID 167877084
N-[[(1S,3R)-3-aminocyclohexyl]methyl]-2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindole-4-carboxamide
CID 166425924
2-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]sulfanyl]acetamide
CID 154689467
2-[[2-[(3S)-2,6-dioxopiperidin-3-yl]-1-oxo-3H-isoindol-4-yl]oxy]propanoic acid
CID 175590151
3-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]sulfanyl]propanamide
CID 175732958
2-[2-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]sulfanyl]ethoxy]acetic acid
CID 151379505
12-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]sulfanyl]dodecanoic acid
CID 153351519
2-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]amino]-N-methylacetamide
CID 171491512
4-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]but-3-ynoic acid
CID 167273690
4-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]butanoic acid
CID 156735808

Frequently Asked Questions

What is the IUPAC name of 3-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindole-4-carbonyl]amino]butanoic acid?
The IUPAC name of 3-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindole-4-carbonyl]amino]butanoic acid (CID 166426077) is 3-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindole-4-carbonyl]amino]butanoic acid.
What is the SMILES notation for 3-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindole-4-carbonyl]amino]butanoic acid?
The canonical SMILES for 3-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindole-4-carbonyl]amino]butanoic acid is CC(CC(=O)O)NC(=O)c1cccc2c1CN(C1CCC(=O)NC1=O)C2=O.
What is the InChIKey of 3-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindole-4-carbonyl]amino]butanoic acid?
The InChIKey is VLKSXDZKRFOFDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19N3O6/c1-9(7-15(23)24)19-16(25)10-3-2-4-11-12(10)8-21(18(11)27)13-5-6-14(22)20-17(13)26/h2-4,9,13H,5-8H2,1H3,(H,19,25)(H,23,24)(H,20,22,26).
What are the key properties of 3-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindole-4-carbonyl]amino]butanoic acid?
3-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindole-4-carbonyl]amino]butanoic acid has a molecular weight of 373.37 g/mol, XLogP of 0.04, 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)-1-oxo-3H-isoindole-4-carbonyl]amino]butanoic acid is sourced from PubChem (CID 166426077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).