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

C17H19N3O5 — CID 167462909

IUPAC4-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]amino]butanoic acid
SMILESO=C(O)CCCNc1ccc2c(c1)CN(C1CCC(=O)NC1=O)C2=O
InChIInChI=1S/C17H19N3O5/c21-14-6-5-13(16(24)19-14)20-9-10-8-11(3-4-12(10)17(20)25)18-7-1-2-15(22)23/h3-4,8,13,18H,1-2,5-7,9H2,(H,22,23)(H,19,21,24)
InChIKeyXXZIXZSWBMVUIJ-UHFFFAOYSA-N
MW345.36 g/mol
LogP0.72
Rot. Bonds6

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

4-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]amino]butanoic acid (PubChem CID 167462909) has the molecular formula C17H19N3O5 and a molecular weight of 345.36 g/mol. Its IUPAC name is 4-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]amino]butanoic acid.

Molecular Properties

Compound Name4-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]amino]butanoic acid
PubChem CID167462909
Molecular FormulaC17H19N3O5
Molecular Weight345.36 g/mol
Exact Mass345.13
IUPAC Name4-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]amino]butanoic acid
SMILESO=C(O)CCCNc1ccc2c(c1)CN(C1CCC(=O)NC1=O)C2=O
InChIInChI=1S/C17H19N3O5/c21-14-6-5-13(16(24)19-14)20-9-10-8-11(3-4-12(10)17(20)25)18-7-1-2-15(22)23/h3-4,8,13,18H,1-2,5-7,9H2,(H,22,23)(H,19,21,24)
InChIKeyXXZIXZSWBMVUIJ-UHFFFAOYSA-N
XLogP0.72
TPSA115.81 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.36
LogP ≤ 50.72
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-isoindol-5-yl]amino]butanoic acid with MolForge

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Launch Full Analysis

Related Compounds

3-[6-(2-bromoethylamino)-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167274132
4-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindole-5-carbonyl]amino]butanoic acid
CID 166425977
3-[3-oxo-6-(3-piperidin-4-ylpropylamino)-1H-isoindol-2-yl]piperidine-2,6-dione
CID 146526560
tert-butyl N-[2-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]amino]ethyl]carbamate
CID 134580304
5-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindole-5-carbonyl]amino]pentanoic acid
CID 166425957
7-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]heptanoic acid
CID 155177635
4-[[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]amino]methyl]benzoic acid
CID 166069290
3-[6-[2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]ethylamino]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 168899316
N-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]-2,2-dimethylpropanamide
CID 176614145
3-[3-oxo-6-(prop-2-ynylamino)-1H-isoindol-2-yl]piperidine-2,6-dione
CID 156508011
3-[6-[(6-hydroxynaphthalen-2-yl)methylamino]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 166819473
N-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]-2,3,4,5-tetrahydro-1H-2-benzazepine-3-carboxamide
CID 177187974

Frequently Asked Questions

What is the IUPAC name of 4-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]amino]butanoic acid?
The IUPAC name of 4-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]amino]butanoic acid (CID 167462909) is 4-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]amino]butanoic acid.
What is the SMILES notation for 4-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]amino]butanoic acid?
The canonical SMILES for 4-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]amino]butanoic acid is O=C(O)CCCNc1ccc2c(c1)CN(C1CCC(=O)NC1=O)C2=O.
What is the InChIKey of 4-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]amino]butanoic acid?
The InChIKey is XXZIXZSWBMVUIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19N3O5/c21-14-6-5-13(16(24)19-14)20-9-10-8-11(3-4-12(10)17(20)25)18-7-1-2-15(22)23/h3-4,8,13,18H,1-2,5-7,9H2,(H,22,23)(H,19,21,24).
What are the key properties of 4-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]amino]butanoic acid?
4-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]amino]butanoic acid has a molecular weight of 345.36 g/mol, XLogP of 0.72, 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-isoindol-5-yl]amino]butanoic acid is sourced from PubChem (CID 167462909), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).