4-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindole-5-carbonyl]amino]butanoic acid

C18H19N3O6 — CID 166425977

IUPAC4-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindole-5-carbonyl]amino]butanoic acid
SMILESO=C(O)CCCNC(=O)c1ccc2c(c1)CN(C1CCC(=O)NC1=O)C2=O
InChIInChI=1S/C18H19N3O6/c22-14-6-5-13(17(26)20-14)21-9-11-8-10(3-4-12(11)18(21)27)16(25)19-7-1-2-15(23)24/h3-4,8,13H,1-2,5-7,9H2,(H,19,25)(H,23,24)(H,20,22,26)
InChIKeyATRPDYKRGSAESN-UHFFFAOYSA-N
MW373.37 g/mol
LogP0.04
Rot. Bonds6

About 4-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindole-5-carbonyl]amino]butanoic acid

4-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindole-5-carbonyl]amino]butanoic acid (PubChem CID 166425977) has the molecular formula C18H19N3O6 and a molecular weight of 373.37 g/mol. Its IUPAC name is 4-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindole-5-carbonyl]amino]butanoic acid.

Molecular Properties

Compound Name4-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindole-5-carbonyl]amino]butanoic acid
PubChem CID166425977
Molecular FormulaC18H19N3O6
Molecular Weight373.37 g/mol
Exact Mass373.13
IUPAC Name4-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindole-5-carbonyl]amino]butanoic acid
SMILESO=C(O)CCCNC(=O)c1ccc2c(c1)CN(C1CCC(=O)NC1=O)C2=O
InChIInChI=1S/C18H19N3O6/c22-14-6-5-13(17(26)20-14)21-9-11-8-10(3-4-12(11)18(21)27)16(25)19-7-1-2-15(23)24/h3-4,8,13H,1-2,5-7,9H2,(H,19,25)(H,23,24)(H,20,22,26)
InChIKeyATRPDYKRGSAESN-UHFFFAOYSA-N
XLogP0.04
TPSA132.88 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
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': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Analyze 4-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindole-5-carbonyl]amino]butanoic acid with MolForge

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Launch Full Analysis

Related Compounds

5-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindole-5-carbonyl]amino]pentanoic acid
CID 166425957
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-isoindol-5-yl]amino]butanoic acid
CID 167462909
7-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]heptanoic acid
CID 155177635
2-(2,6-dioxopiperidin-3-yl)-N-(3-methylbutan-2-yl)-1-oxo-3H-isoindole-5-carboxamide
CID 155338775
N-[2-(3-but-3-ynyldiazirin-3-yl)ethyl]-2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindole-5-carboxamide
CID 166429666
N-[(3-aminophenyl)methyl]-2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindole-5-carboxamide
CID 166425852
(2S)-2-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindole-5-carbonyl]amino]-3-phenylpropanoic acid
CID 166425969
2-(2,6-dioxopiperidin-3-yl)-N-[[4-[[(2-naphthalen-1-ylacetyl)amino]methyl]phenyl]methyl]-1-oxo-3H-isoindole-5-carboxamide
CID 167275669
N-[(S)-cyclodecyl(cyclononyl)methyl]-2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindole-5-carboxamide
CID 167231206
3-[6-(2-methylpropanoyl)-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 177251287
4-[[2-(2,6-dioxopiperidin-3-yl)-3-oxo-1H-isoindole-5-carbonyl]amino]-4-methylpentanoic acid
CID 166426015

Frequently Asked Questions

What is the IUPAC name of 4-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindole-5-carbonyl]amino]butanoic acid?
The IUPAC name of 4-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindole-5-carbonyl]amino]butanoic acid (CID 166425977) is 4-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindole-5-carbonyl]amino]butanoic acid.
What is the SMILES notation for 4-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindole-5-carbonyl]amino]butanoic acid?
The canonical SMILES for 4-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindole-5-carbonyl]amino]butanoic acid is O=C(O)CCCNC(=O)c1ccc2c(c1)CN(C1CCC(=O)NC1=O)C2=O.
What is the InChIKey of 4-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindole-5-carbonyl]amino]butanoic acid?
The InChIKey is ATRPDYKRGSAESN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19N3O6/c22-14-6-5-13(17(26)20-14)21-9-11-8-10(3-4-12(11)18(21)27)16(25)19-7-1-2-15(23)24/h3-4,8,13H,1-2,5-7,9H2,(H,19,25)(H,23,24)(H,20,22,26).
What are the key properties of 4-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindole-5-carbonyl]amino]butanoic acid?
4-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindole-5-carbonyl]amino]butanoic acid has a molecular weight of 373.37 g/mol, XLogP of 0.04, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindole-5-carbonyl]amino]butanoic acid is sourced from PubChem (CID 166425977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).