3-(3,20-diazadispiro[5.1.118.26]henicosan-20-yl)propanoic acid

C22H40N2O2 — CID 141285045

IUPAC3-(3,20-diazadispiro[5.1.118.26]henicosan-20-yl)propanoic acid
SMILESO=C(O)CCN1CC2(CCNCC2)CC12CCCCCCCCCCC2
InChIInChI=1S/C22H40N2O2/c25-20(26)10-17-24-19-21(13-15-23-16-14-21)18-22(24)11-8-6-4-2-1-3-5-7-9-12-22/h23H,1-19H2,(H,25,26)
InChIKeyARUUNAAVNSFUCF-UHFFFAOYSA-N
MW364.57 g/mol
LogP4.58
Rot. Bonds3

About 3-(3,20-diazadispiro[5.1.118.26]henicosan-20-yl)propanoic acid

3-(3,20-diazadispiro[5.1.118.26]henicosan-20-yl)propanoic acid (PubChem CID 141285045) has the molecular formula C22H40N2O2 and a molecular weight of 364.57 g/mol. Its IUPAC name is 3-(3,20-diazadispiro[5.1.118.26]henicosan-20-yl)propanoic acid.

Molecular Properties

Compound Name3-(3,20-diazadispiro[5.1.118.26]henicosan-20-yl)propanoic acid
PubChem CID141285045
Molecular FormulaC22H40N2O2
Molecular Weight364.57 g/mol
Exact Mass364.31
IUPAC Name3-(3,20-diazadispiro[5.1.118.26]henicosan-20-yl)propanoic acid
SMILESO=C(O)CCN1CC2(CCNCC2)CC12CCCCCCCCCCC2
InChIInChI=1S/C22H40N2O2/c25-20(26)10-17-24-19-21(13-15-23-16-14-21)18-22(24)11-8-6-4-2-1-3-5-7-9-12-22/h23H,1-19H2,(H,25,26)
InChIKeyARUUNAAVNSFUCF-UHFFFAOYSA-N
XLogP4.58
TPSA52.57 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.57
LogP ≤ 54.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-(3,20-diazadispiro[5.1.118.26]henicosan-20-yl)propanoic acid?
The IUPAC name of 3-(3,20-diazadispiro[5.1.118.26]henicosan-20-yl)propanoic acid (CID 141285045) is 3-(3,20-diazadispiro[5.1.118.26]henicosan-20-yl)propanoic acid.
What is the SMILES notation for 3-(3,20-diazadispiro[5.1.118.26]henicosan-20-yl)propanoic acid?
The canonical SMILES for 3-(3,20-diazadispiro[5.1.118.26]henicosan-20-yl)propanoic acid is O=C(O)CCN1CC2(CCNCC2)CC12CCCCCCCCCCC2.
What is the InChIKey of 3-(3,20-diazadispiro[5.1.118.26]henicosan-20-yl)propanoic acid?
The InChIKey is ARUUNAAVNSFUCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H40N2O2/c25-20(26)10-17-24-19-21(13-15-23-16-14-21)18-22(24)11-8-6-4-2-1-3-5-7-9-12-22/h23H,1-19H2,(H,25,26).
What are the key properties of 3-(3,20-diazadispiro[5.1.118.26]henicosan-20-yl)propanoic acid?
3-(3,20-diazadispiro[5.1.118.26]henicosan-20-yl)propanoic acid has a molecular weight of 364.57 g/mol, XLogP of 4.58, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,20-diazadispiro[5.1.118.26]henicosan-20-yl)propanoic acid is sourced from PubChem (CID 141285045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).