2-[3-[4-[(2-butyl-4-oxo-1,3-diazaspiro[4.5]dec-1-en-3-yl)methyl]phenyl]sulfanylphenoxy]-2-methylpropanoic acid

C29H36N2O4S — CID 59138198

IUPAC2-[3-[4-[(2-butyl-4-oxo-1,3-diazaspiro[4.5]dec-1-en-3-yl)methyl]phenyl]sulfanylphenoxy]-2-methylpropanoic acid
SMILESCCCCC1=NC2(CCCCC2)C(=O)N1Cc1ccc(Sc2cccc(OC(C)(C)C(=O)O)c2)cc1
InChIInChI=1S/C29H36N2O4S/c1-4-5-12-25-30-29(17-7-6-8-18-29)26(32)31(25)20-21-13-15-23(16-14-21)36-24-11-9-10-22(19-24)35-28(2,3)27(33)34/h9-11,13-16,19H,4-8,12,17-18,20H2,1-3H3,(H,33,34)
InChIKeyOODQEBHYNHJPLN-UHFFFAOYSA-N
MW508.68 g/mol
LogP6.71
Rot. Bonds10

About 2-[3-[4-[(2-butyl-4-oxo-1,3-diazaspiro[4.5]dec-1-en-3-yl)methyl]phenyl]sulfanylphenoxy]-2-methylpropanoic acid

2-[3-[4-[(2-butyl-4-oxo-1,3-diazaspiro[4.5]dec-1-en-3-yl)methyl]phenyl]sulfanylphenoxy]-2-methylpropanoic acid (PubChem CID 59138198) has the molecular formula C29H36N2O4S and a molecular weight of 508.68 g/mol. Its IUPAC name is 2-[3-[4-[(2-butyl-4-oxo-1,3-diazaspiro[4.5]dec-1-en-3-yl)methyl]phenyl]sulfanylphenoxy]-2-methylpropanoic acid.

Molecular Properties

Compound Name2-[3-[4-[(2-butyl-4-oxo-1,3-diazaspiro[4.5]dec-1-en-3-yl)methyl]phenyl]sulfanylphenoxy]-2-methylpropanoic acid
PubChem CID59138198
Molecular FormulaC29H36N2O4S
Molecular Weight508.68 g/mol
Exact Mass508.24
IUPAC Name2-[3-[4-[(2-butyl-4-oxo-1,3-diazaspiro[4.5]dec-1-en-3-yl)methyl]phenyl]sulfanylphenoxy]-2-methylpropanoic acid
SMILESCCCCC1=NC2(CCCCC2)C(=O)N1Cc1ccc(Sc2cccc(OC(C)(C)C(=O)O)c2)cc1
InChIInChI=1S/C29H36N2O4S/c1-4-5-12-25-30-29(17-7-6-8-18-29)26(32)31(25)20-21-13-15-23(16-14-21)36-24-11-9-10-22(19-24)35-28(2,3)27(33)34/h9-11,13-16,19H,4-8,12,17-18,20H2,1-3H3,(H,33,34)
InChIKeyOODQEBHYNHJPLN-UHFFFAOYSA-N
XLogP6.71
TPSA79.20 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500508.68
LogP ≤ 56.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-[3-[4-[(2-Butyl-4-oxo-1,3-diazaspiro[4.5]dec-1-en-3-yl)methyl]phenyl]-4-fluorophenoxy]-2-methylpropanoic acid
CID 59138130
2-[2-[[4-[(2-Butyl-4-oxo-1,3-diazaspiro[4.5]dec-1-en-3-yl)methyl]phenyl]methyl]phenoxy]-2-methylpropanoic acid
CID 24944598
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
2-[4-[[4-[(2-Butyl-4-oxo-1,3-diazaspiro[4.5]dec-1-en-3-yl)methyl]phenyl]methyl]phenoxy]-2-methylpropanoic acid
CID 24944672
2-[3-[4-[(2-Butyl-4-oxo-1,3-diazaspiro[4.5]dec-1-en-3-yl)methyl]phenyl]phenoxy]-2-methylpropanoic acid
CID 24945515
2-[4-[4-[(2-Butyl-4-oxo-1,3-diazaspiro[4.5]dec-1-en-3-yl)methyl]phenyl]phenoxy]-2-methylpropanoic acid
CID 24945587
2-[4-[4-[(2-Butyl-4-oxo-1,3-diazaspiro[4.5]dec-1-en-3-yl)methyl]phenoxy]phenoxy]-2-methylpropanoic acid
CID 24945754
2-[3-[[4-[(2-Butyl-4-oxo-1,3-diazaspiro[4.5]dec-1-en-3-yl)methyl]phenyl]methyl]phenoxy]-2-methylpropanoic acid
CID 24945756
2-[3-[4-[(2-Butyl-4-oxo-1,3-diazaspiro[4.5]dec-1-en-3-yl)methyl]phenoxy]phenoxy]-2-methylpropanoic acid
CID 24945830
1-[3-[4-[(2-Butyl-4-oxo-1,3-diazaspiro[4.5]dec-1-en-3-yl)methyl]phenyl]phenoxy]cyclobutane-1-carboxylic acid
CID 59138094
Tert-butyl 2-[4-[4-[(2-butyl-4-oxo-1,3-diazaspiro[4.5]dec-1-en-3-yl)methyl]phenyl]sulfanylphenoxy]-2-methylpropanoate
CID 59138122
Tert-butyl 2-[3-[4-[(2-butyl-4-oxo-1,3-diazaspiro[4.4]non-1-en-3-yl)methyl]phenyl]sulfanylphenoxy]-2-methylpropanoate
CID 59138164

Frequently Asked Questions

What is the IUPAC name of 2-[3-[4-[(2-butyl-4-oxo-1,3-diazaspiro[4.5]dec-1-en-3-yl)methyl]phenyl]sulfanylphenoxy]-2-methylpropanoic acid?
The IUPAC name of 2-[3-[4-[(2-butyl-4-oxo-1,3-diazaspiro[4.5]dec-1-en-3-yl)methyl]phenyl]sulfanylphenoxy]-2-methylpropanoic acid (CID 59138198) is 2-[3-[4-[(2-butyl-4-oxo-1,3-diazaspiro[4.5]dec-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[4.5]dec-1-en-3-yl)methyl]phenyl]sulfanylphenoxy]-2-methylpropanoic acid?
The canonical SMILES for 2-[3-[4-[(2-butyl-4-oxo-1,3-diazaspiro[4.5]dec-1-en-3-yl)methyl]phenyl]sulfanylphenoxy]-2-methylpropanoic acid is CCCCC1=NC2(CCCCC2)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[4.5]dec-1-en-3-yl)methyl]phenyl]sulfanylphenoxy]-2-methylpropanoic acid?
The InChIKey is OODQEBHYNHJPLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H36N2O4S/c1-4-5-12-25-30-29(17-7-6-8-18-29)26(32)31(25)20-21-13-15-23(16-14-21)36-24-11-9-10-22(19-24)35-28(2,3)27(33)34/h9-11,13-16,19H,4-8,12,17-18,20H2,1-3H3,(H,33,34).
What are the key properties of 2-[3-[4-[(2-butyl-4-oxo-1,3-diazaspiro[4.5]dec-1-en-3-yl)methyl]phenyl]sulfanylphenoxy]-2-methylpropanoic acid?
2-[3-[4-[(2-butyl-4-oxo-1,3-diazaspiro[4.5]dec-1-en-3-yl)methyl]phenyl]sulfanylphenoxy]-2-methylpropanoic acid has a molecular weight of 508.68 g/mol, XLogP of 6.71, 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[4.5]dec-1-en-3-yl)methyl]phenyl]sulfanylphenoxy]-2-methylpropanoic acid is sourced from PubChem (CID 59138198), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).