2-[3-[4-[(2-butyl-4-oxo-1,3-diazaspiro[4.4]non-1-en-3-yl)methyl]phenyl]sulfanylphenoxy]-2-methylpropanoic acid

C28H34N2O4S — CID 59138305

About 2-[3-[4-[(2-butyl-4-oxo-1,3-diazaspiro[4.4]non-1-en-3-yl)methyl]phenyl]sulfanylphenoxy]-2-methylpropanoic acid

2-[3-[4-[(2-butyl-4-oxo-1,3-diazaspiro[4.4]non-1-en-3-yl)methyl]phenyl]sulfanylphenoxy]-2-methylpropanoic acid (PubChem CID 59138305) has the molecular formula C28H34N2O4S and a molecular weight of 494.66 g/mol. Its IUPAC name is 2-[3-[4-[(2-butyl-4-oxo-1,3-diazaspiro[4.4]non-1-en-3-yl)methyl]phenyl]sulfanylphenoxy]-2-methylpropanoic acid.

Molecular Properties

• Compound Name: 2-[3-[4-[(2-butyl-4-oxo-1,3-diazaspiro[4.4]non-1-en-3-yl)methyl]phenyl]sulfanylphenoxy]-2-methylpropanoic acid
• PubChem CID: 59138305
• Molecular Formula: C28H34N2O4S
• Molecular Weight: 494.66 g/mol
• Exact Mass: 494.22
• IUPAC Name: 2-[3-[4-[(2-butyl-4-oxo-1,3-diazaspiro[4.4]non-1-en-3-yl)methyl]phenyl]sulfanylphenoxy]-2-methylpropanoic acid
• SMILES: CCCCC1=NC2(CCCC2)C(=O)N1Cc1ccc(Sc2cccc(OC(C)(C)C(=O)O)c2)cc1
• InChI: InChI=1S/C28H34N2O4S/c1-4-5-11-24-29-28(16-6-7-17-28)25(31)30(24)19-20-12-14-22(15-13-20)35-23-10-8-9-21(18-23)34-27(2,3)26(32)33/h8-10,12-15,18H,4-7,11,16-17,19H2,1-3H3,(H,32,33)
• InChIKey: OTTMZVYFBLMCMP-UHFFFAOYSA-N
• XLogP: 6.32
• TPSA: 79.20 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 10
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	494.66
LogP ≤ 5	6.32
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 2-[3-[4-[(2-butyl-4-oxo-1,3-diazaspiro[4.4]non-1-en-3-yl)methyl]phenyl]sulfanylphenoxy]-2-methylpropanoic acid?

The IUPAC name of 2-[3-[4-[(2-butyl-4-oxo-1,3-diazaspiro[4.4]non-1-en-3-yl)methyl]phenyl]sulfanylphenoxy]-2-methylpropanoic acid (CID 59138305) is 2-[3-[4-[(2-butyl-4-oxo-1,3-diazaspiro[4.4]non-1-en-3-yl)methyl]phenyl]sulfanylphenoxy]-2-methylpropanoic acid.

What is the SMILES notation for 2-[3-[4-[(2-butyl-4-oxo-1,3-diazaspiro[4.4]non-1-en-3-yl)methyl]phenyl]sulfanylphenoxy]-2-methylpropanoic acid?

The canonical SMILES for 2-[3-[4-[(2-butyl-4-oxo-1,3-diazaspiro[4.4]non-1-en-3-yl)methyl]phenyl]sulfanylphenoxy]-2-methylpropanoic acid is CCCCC1=NC2(CCCC2)C(=O)N1Cc1ccc(Sc2cccc(OC(C)(C)C(=O)O)c2)cc1.

What is the InChIKey of 2-[3-[4-[(2-butyl-4-oxo-1,3-diazaspiro[4.4]non-1-en-3-yl)methyl]phenyl]sulfanylphenoxy]-2-methylpropanoic acid?

The InChIKey is OTTMZVYFBLMCMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H34N2O4S/c1-4-5-11-24-29-28(16-6-7-17-28)25(31)30(24)19-20-12-14-22(15-13-20)35-23-10-8-9-21(18-23)34-27(2,3)26(32)33/h8-10,12-15,18H,4-7,11,16-17,19H2,1-3H3,(H,32,33).

What are the key properties of 2-[3-[4-[(2-butyl-4-oxo-1,3-diazaspiro[4.4]non-1-en-3-yl)methyl]phenyl]sulfanylphenoxy]-2-methylpropanoic acid?

2-[3-[4-[(2-butyl-4-oxo-1,3-diazaspiro[4.4]non-1-en-3-yl)methyl]phenyl]sulfanylphenoxy]-2-methylpropanoic acid has a molecular weight of 494.66 g/mol, XLogP of 6.32, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-[4-[(2-butyl-4-oxo-1,3-diazaspiro[4.4]non-1-en-3-yl)methyl]phenyl]sulfanylphenoxy]-2-methylpropanoic acid is sourced from PubChem (CID 59138305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).