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

C28H34N2O4S — CID 24944671

IUPAC2-[4-[4-[(2-butyl-4-oxo-1,3-diazaspiro[4.4]non-1-en-3-yl)methyl]phenyl]sulfanylphenoxy]-2-methylpropanoic acid
SMILESCCCCC1=NC2(CCCC2)C(=O)N1Cc1ccc(Sc2ccc(OC(C)(C)C(=O)O)cc2)cc1
InChIInChI=1S/C28H34N2O4S/c1-4-5-8-24-29-28(17-6-7-18-28)25(31)30(24)19-20-9-13-22(14-10-20)35-23-15-11-21(12-16-23)34-27(2,3)26(32)33/h9-16H,4-8,17-19H2,1-3H3,(H,32,33)
InChIKeyVYNDHOUVSQEGSS-UHFFFAOYSA-N
MW494.66 g/mol
LogP6.32
Rot. Bonds10

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

2-[4-[4-[(2-butyl-4-oxo-1,3-diazaspiro[4.4]non-1-en-3-yl)methyl]phenyl]sulfanylphenoxy]-2-methylpropanoic acid (PubChem CID 24944671) has the molecular formula C28H34N2O4S and a molecular weight of 494.66 g/mol. Its IUPAC name is 2-[4-[4-[(2-butyl-4-oxo-1,3-diazaspiro[4.4]non-1-en-3-yl)methyl]phenyl]sulfanylphenoxy]-2-methylpropanoic acid.

Molecular Properties

Compound Name2-[4-[4-[(2-butyl-4-oxo-1,3-diazaspiro[4.4]non-1-en-3-yl)methyl]phenyl]sulfanylphenoxy]-2-methylpropanoic acid
PubChem CID24944671
Molecular FormulaC28H34N2O4S
Molecular Weight494.66 g/mol
Exact Mass494.22
IUPAC Name2-[4-[4-[(2-butyl-4-oxo-1,3-diazaspiro[4.4]non-1-en-3-yl)methyl]phenyl]sulfanylphenoxy]-2-methylpropanoic acid
SMILESCCCCC1=NC2(CCCC2)C(=O)N1Cc1ccc(Sc2ccc(OC(C)(C)C(=O)O)cc2)cc1
InChIInChI=1S/C28H34N2O4S/c1-4-5-8-24-29-28(17-6-7-18-28)25(31)30(24)19-20-9-13-22(14-10-20)35-23-15-11-21(12-16-23)34-27(2,3)26(32)33/h9-16H,4-8,17-19H2,1-3H3,(H,32,33)
InChIKeyVYNDHOUVSQEGSS-UHFFFAOYSA-N
XLogP6.32
TPSA79.20 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500494.66
LogP ≤ 56.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[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-[4-[4-[(2-butyl-4-oxo-1,3-diazaspiro[4.4]non-1-en-3-yl)methyl]phenyl]sulfanylphenoxy]-2-methylpropanoic acid (CID 24944671) is 2-[4-[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-[4-[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-[4-[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(Sc2ccc(OC(C)(C)C(=O)O)cc2)cc1.
What is the InChIKey of 2-[4-[4-[(2-butyl-4-oxo-1,3-diazaspiro[4.4]non-1-en-3-yl)methyl]phenyl]sulfanylphenoxy]-2-methylpropanoic acid?
The InChIKey is VYNDHOUVSQEGSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H34N2O4S/c1-4-5-8-24-29-28(17-6-7-18-28)25(31)30(24)19-20-9-13-22(14-10-20)35-23-15-11-21(12-16-23)34-27(2,3)26(32)33/h9-16H,4-8,17-19H2,1-3H3,(H,32,33).
What are the key properties of 2-[4-[4-[(2-butyl-4-oxo-1,3-diazaspiro[4.4]non-1-en-3-yl)methyl]phenyl]sulfanylphenoxy]-2-methylpropanoic acid?
2-[4-[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-[4-[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 24944671), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).