2-methyl-2-[3-[4-[[2-(2-methylpropyl)-4-oxo-1,3-diazaspiro[4.4]non-1-en-3-yl]methyl]phenyl]phenoxy]propanoic acid

C28H34N2O4 — CID 24945589

IUPAC2-methyl-2-[3-[4-[[2-(2-methylpropyl)-4-oxo-1,3-diazaspiro[4.4]non-1-en-3-yl]methyl]phenyl]phenoxy]propanoic acid
SMILESCC(C)CC1=NC2(CCCC2)C(=O)N1Cc1ccc(-c2cccc(OC(C)(C)C(=O)O)c2)cc1
InChIInChI=1S/C28H34N2O4/c1-19(2)16-24-29-28(14-5-6-15-28)25(31)30(24)18-20-10-12-21(13-11-20)22-8-7-9-23(17-22)34-27(3,4)26(32)33/h7-13,17,19H,5-6,14-16,18H2,1-4H3,(H,32,33)
InChIKeyDOLGGEZTVACAIY-UHFFFAOYSA-N
MW462.59 g/mol
LogP5.70
Rot. Bonds8

About 2-methyl-2-[3-[4-[[2-(2-methylpropyl)-4-oxo-1,3-diazaspiro[4.4]non-1-en-3-yl]methyl]phenyl]phenoxy]propanoic acid

2-methyl-2-[3-[4-[[2-(2-methylpropyl)-4-oxo-1,3-diazaspiro[4.4]non-1-en-3-yl]methyl]phenyl]phenoxy]propanoic acid (PubChem CID 24945589) has the molecular formula C28H34N2O4 and a molecular weight of 462.59 g/mol. Its IUPAC name is 2-methyl-2-[3-[4-[[2-(2-methylpropyl)-4-oxo-1,3-diazaspiro[4.4]non-1-en-3-yl]methyl]phenyl]phenoxy]propanoic acid.

Molecular Properties

Compound Name2-methyl-2-[3-[4-[[2-(2-methylpropyl)-4-oxo-1,3-diazaspiro[4.4]non-1-en-3-yl]methyl]phenyl]phenoxy]propanoic acid
PubChem CID24945589
Molecular FormulaC28H34N2O4
Molecular Weight462.59 g/mol
Exact Mass462.25
IUPAC Name2-methyl-2-[3-[4-[[2-(2-methylpropyl)-4-oxo-1,3-diazaspiro[4.4]non-1-en-3-yl]methyl]phenyl]phenoxy]propanoic acid
SMILESCC(C)CC1=NC2(CCCC2)C(=O)N1Cc1ccc(-c2cccc(OC(C)(C)C(=O)O)c2)cc1
InChIInChI=1S/C28H34N2O4/c1-19(2)16-24-29-28(14-5-6-15-28)25(31)30(24)18-20-10-12-21(13-11-20)22-8-7-9-23(17-22)34-27(3,4)26(32)33/h7-13,17,19H,5-6,14-16,18H2,1-4H3,(H,32,33)
InChIKeyDOLGGEZTVACAIY-UHFFFAOYSA-N
XLogP5.70
TPSA79.20 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500462.59
LogP ≤ 55.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-2-[3-[4-[[2-(2-methylpropyl)-4-oxo-1,3-diazaspiro[4.4]non-1-en-3-yl]methyl]phenyl]phenoxy]propanoic acid?
The IUPAC name of 2-methyl-2-[3-[4-[[2-(2-methylpropyl)-4-oxo-1,3-diazaspiro[4.4]non-1-en-3-yl]methyl]phenyl]phenoxy]propanoic acid (CID 24945589) is 2-methyl-2-[3-[4-[[2-(2-methylpropyl)-4-oxo-1,3-diazaspiro[4.4]non-1-en-3-yl]methyl]phenyl]phenoxy]propanoic acid.
What is the SMILES notation for 2-methyl-2-[3-[4-[[2-(2-methylpropyl)-4-oxo-1,3-diazaspiro[4.4]non-1-en-3-yl]methyl]phenyl]phenoxy]propanoic acid?
The canonical SMILES for 2-methyl-2-[3-[4-[[2-(2-methylpropyl)-4-oxo-1,3-diazaspiro[4.4]non-1-en-3-yl]methyl]phenyl]phenoxy]propanoic acid is CC(C)CC1=NC2(CCCC2)C(=O)N1Cc1ccc(-c2cccc(OC(C)(C)C(=O)O)c2)cc1.
What is the InChIKey of 2-methyl-2-[3-[4-[[2-(2-methylpropyl)-4-oxo-1,3-diazaspiro[4.4]non-1-en-3-yl]methyl]phenyl]phenoxy]propanoic acid?
The InChIKey is DOLGGEZTVACAIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H34N2O4/c1-19(2)16-24-29-28(14-5-6-15-28)25(31)30(24)18-20-10-12-21(13-11-20)22-8-7-9-23(17-22)34-27(3,4)26(32)33/h7-13,17,19H,5-6,14-16,18H2,1-4H3,(H,32,33).
What are the key properties of 2-methyl-2-[3-[4-[[2-(2-methylpropyl)-4-oxo-1,3-diazaspiro[4.4]non-1-en-3-yl]methyl]phenyl]phenoxy]propanoic acid?
2-methyl-2-[3-[4-[[2-(2-methylpropyl)-4-oxo-1,3-diazaspiro[4.4]non-1-en-3-yl]methyl]phenyl]phenoxy]propanoic acid has a molecular weight of 462.59 g/mol, XLogP of 5.70, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-2-[3-[4-[[2-(2-methylpropyl)-4-oxo-1,3-diazaspiro[4.4]non-1-en-3-yl]methyl]phenyl]phenoxy]propanoic acid is sourced from PubChem (CID 24945589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).