3-[5-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxypentanoylamino]propanoic acid

C21H23N3O8 — CID 166007679

IUPAC3-[5-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxypentanoylamino]propanoic acid
SMILESO=C(O)CCNC(=O)CCCCOc1cccc2c1C(=O)N(C1CCC(=O)NC1=O)C2=O
InChIInChI=1S/C21H23N3O8/c25-15(22-10-9-17(27)28)6-1-2-11-32-14-5-3-4-12-18(14)21(31)24(20(12)30)13-7-8-16(26)23-19(13)29/h3-5,13H,1-2,6-11H2,(H,22,25)(H,27,28)(H,23,26,29)
InChIKeySZNHMLOXLNORNX-UHFFFAOYSA-N
MW445.43 g/mol
LogP0.23
Rot. Bonds10

About 3-[5-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxypentanoylamino]propanoic acid

3-[5-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxypentanoylamino]propanoic acid (PubChem CID 166007679) has the molecular formula C21H23N3O8 and a molecular weight of 445.43 g/mol. Its IUPAC name is 3-[5-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxypentanoylamino]propanoic acid.

Molecular Properties

Compound Name3-[5-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxypentanoylamino]propanoic acid
PubChem CID166007679
Molecular FormulaC21H23N3O8
Molecular Weight445.43 g/mol
Exact Mass445.15
IUPAC Name3-[5-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxypentanoylamino]propanoic acid
SMILESO=C(O)CCNC(=O)CCCCOc1cccc2c1C(=O)N(C1CCC(=O)NC1=O)C2=O
InChIInChI=1S/C21H23N3O8/c25-15(22-10-9-17(27)28)6-1-2-11-32-14-5-3-4-12-18(14)21(31)24(20(12)30)13-7-8-16(26)23-19(13)29/h3-5,13H,1-2,6-11H2,(H,22,25)(H,27,28)(H,23,26,29)
InChIKeySZNHMLOXLNORNX-UHFFFAOYSA-N
XLogP0.23
TPSA159.18 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.43
LogP ≤ 50.23
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl 3-[5-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxypentanoylamino]propanoate;3-[5-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxypentanoylamino]propanoic acid
CID 167677444
5-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxypentanoic acid;methane
CID 159948017
tert-butyl 3-[5-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxypentanoylamino]propanoate
CID 166007652
12-[[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyacetyl]amino]dodecanoic acid
CID 168679816
3-[2-[2-[2-[2-[[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyacetyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]propanoic acid
CID 138689178
2-(2,6-dioxopiperidin-3-yl)-4-(11-oxododecoxy)isoindole-1,3-dione
CID 170374507
deuterio(fluoro)methane;5-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxypentanal;5-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxypentanoic acid
CID 167639947
deuterio(fluoro)methane;6-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyhexanal;6-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyhexanoic acid
CID 167550970
6-[[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyacetyl]amino]-N-methylhexanamide
CID 155279746
2-[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyethoxy]acetic acid
CID 150803876
2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxy-N-(3-oxopropyl)acetamide
CID 155195023
5-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]ethylamino]-5-oxopentanoic acid
CID 156828353

Frequently Asked Questions

What is the IUPAC name of 3-[5-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxypentanoylamino]propanoic acid?
The IUPAC name of 3-[5-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxypentanoylamino]propanoic acid (CID 166007679) is 3-[5-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxypentanoylamino]propanoic acid.
What is the SMILES notation for 3-[5-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxypentanoylamino]propanoic acid?
The canonical SMILES for 3-[5-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxypentanoylamino]propanoic acid is O=C(O)CCNC(=O)CCCCOc1cccc2c1C(=O)N(C1CCC(=O)NC1=O)C2=O.
What is the InChIKey of 3-[5-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxypentanoylamino]propanoic acid?
The InChIKey is SZNHMLOXLNORNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23N3O8/c25-15(22-10-9-17(27)28)6-1-2-11-32-14-5-3-4-12-18(14)21(31)24(20(12)30)13-7-8-16(26)23-19(13)29/h3-5,13H,1-2,6-11H2,(H,22,25)(H,27,28)(H,23,26,29).
What are the key properties of 3-[5-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxypentanoylamino]propanoic acid?
3-[5-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxypentanoylamino]propanoic acid has a molecular weight of 445.43 g/mol, XLogP of 0.23, 10 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxypentanoylamino]propanoic acid is sourced from PubChem (CID 166007679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).