3-[[2-[3-oxo-2-(2-piperidin-1-ylethyl)-1H-isoindol-5-yl]acetyl]amino]propanoic acid

C20H27N3O4 — CID 139824301

IUPAC3-[[2-[3-oxo-2-(2-piperidin-1-ylethyl)-1H-isoindol-5-yl]acetyl]amino]propanoic acid
SMILESO=C(O)CCNC(=O)Cc1ccc2c(c1)C(=O)N(CCN1CCCCC1)C2
InChIInChI=1S/C20H27N3O4/c24-18(21-7-6-19(25)26)13-15-4-5-16-14-23(20(27)17(16)12-15)11-10-22-8-2-1-3-9-22/h4-5,12H,1-3,6-11,13-14H2,(H,21,24)(H,25,26)
InChIKeyGFQZHNLQELBCDT-UHFFFAOYSA-N
MW373.45 g/mol
LogP1.26
Rot. Bonds8

About 3-[[2-[3-oxo-2-(2-piperidin-1-ylethyl)-1H-isoindol-5-yl]acetyl]amino]propanoic acid

3-[[2-[3-oxo-2-(2-piperidin-1-ylethyl)-1H-isoindol-5-yl]acetyl]amino]propanoic acid (PubChem CID 139824301) has the molecular formula C20H27N3O4 and a molecular weight of 373.45 g/mol. Its IUPAC name is 3-[[2-[3-oxo-2-(2-piperidin-1-ylethyl)-1H-isoindol-5-yl]acetyl]amino]propanoic acid.

Molecular Properties

Compound Name3-[[2-[3-oxo-2-(2-piperidin-1-ylethyl)-1H-isoindol-5-yl]acetyl]amino]propanoic acid
PubChem CID139824301
Molecular FormulaC20H27N3O4
Molecular Weight373.45 g/mol
Exact Mass373.20
IUPAC Name3-[[2-[3-oxo-2-(2-piperidin-1-ylethyl)-1H-isoindol-5-yl]acetyl]amino]propanoic acid
SMILESO=C(O)CCNC(=O)Cc1ccc2c(c1)C(=O)N(CCN1CCCCC1)C2
InChIInChI=1S/C20H27N3O4/c24-18(21-7-6-19(25)26)13-15-4-5-16-14-23(20(27)17(16)12-15)11-10-22-8-2-1-3-9-22/h4-5,12H,1-3,6-11,13-14H2,(H,21,24)(H,25,26)
InChIKeyGFQZHNLQELBCDT-UHFFFAOYSA-N
XLogP1.26
TPSA89.95 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.45
LogP ≤ 51.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[[2-[3-oxo-2-(2-piperidin-1-ylethyl)-1H-isoindol-5-yl]acetyl]amino]propanoic acid?
The IUPAC name of 3-[[2-[3-oxo-2-(2-piperidin-1-ylethyl)-1H-isoindol-5-yl]acetyl]amino]propanoic acid (CID 139824301) is 3-[[2-[3-oxo-2-(2-piperidin-1-ylethyl)-1H-isoindol-5-yl]acetyl]amino]propanoic acid.
What is the SMILES notation for 3-[[2-[3-oxo-2-(2-piperidin-1-ylethyl)-1H-isoindol-5-yl]acetyl]amino]propanoic acid?
The canonical SMILES for 3-[[2-[3-oxo-2-(2-piperidin-1-ylethyl)-1H-isoindol-5-yl]acetyl]amino]propanoic acid is O=C(O)CCNC(=O)Cc1ccc2c(c1)C(=O)N(CCN1CCCCC1)C2.
What is the InChIKey of 3-[[2-[3-oxo-2-(2-piperidin-1-ylethyl)-1H-isoindol-5-yl]acetyl]amino]propanoic acid?
The InChIKey is GFQZHNLQELBCDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27N3O4/c24-18(21-7-6-19(25)26)13-15-4-5-16-14-23(20(27)17(16)12-15)11-10-22-8-2-1-3-9-22/h4-5,12H,1-3,6-11,13-14H2,(H,21,24)(H,25,26).
What are the key properties of 3-[[2-[3-oxo-2-(2-piperidin-1-ylethyl)-1H-isoindol-5-yl]acetyl]amino]propanoic acid?
3-[[2-[3-oxo-2-(2-piperidin-1-ylethyl)-1H-isoindol-5-yl]acetyl]amino]propanoic acid has a molecular weight of 373.45 g/mol, XLogP of 1.26, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-[3-oxo-2-(2-piperidin-1-ylethyl)-1H-isoindol-5-yl]acetyl]amino]propanoic acid is sourced from PubChem (CID 139824301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).