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

C30H38N2O4 — CID 24944672

IUPAC2-[4-[[4-[(2-butyl-4-oxo-1,3-diazaspiro[4.5]dec-1-en-3-yl)methyl]phenyl]methyl]phenoxy]-2-methylpropanoic acid
SMILESCCCCC1=NC2(CCCCC2)C(=O)N1Cc1ccc(Cc2ccc(OC(C)(C)C(=O)O)cc2)cc1
InChIInChI=1S/C30H38N2O4/c1-4-5-9-26-31-30(18-7-6-8-19-30)27(33)32(26)21-24-12-10-22(11-13-24)20-23-14-16-25(17-15-23)36-29(2,3)28(34)35/h10-17H,4-9,18-21H2,1-3H3,(H,34,35)
InChIKeyYWURFFASTXOESH-UHFFFAOYSA-N
MW490.64 g/mol
LogP6.15
Rot. Bonds10

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

2-[4-[[4-[(2-butyl-4-oxo-1,3-diazaspiro[4.5]dec-1-en-3-yl)methyl]phenyl]methyl]phenoxy]-2-methylpropanoic acid (PubChem CID 24944672) has the molecular formula C30H38N2O4 and a molecular weight of 490.64 g/mol. Its IUPAC name is 2-[4-[[4-[(2-butyl-4-oxo-1,3-diazaspiro[4.5]dec-1-en-3-yl)methyl]phenyl]methyl]phenoxy]-2-methylpropanoic acid.

Molecular Properties

Compound Name2-[4-[[4-[(2-butyl-4-oxo-1,3-diazaspiro[4.5]dec-1-en-3-yl)methyl]phenyl]methyl]phenoxy]-2-methylpropanoic acid
PubChem CID24944672
Molecular FormulaC30H38N2O4
Molecular Weight490.64 g/mol
Exact Mass490.28
IUPAC Name2-[4-[[4-[(2-butyl-4-oxo-1,3-diazaspiro[4.5]dec-1-en-3-yl)methyl]phenyl]methyl]phenoxy]-2-methylpropanoic acid
SMILESCCCCC1=NC2(CCCCC2)C(=O)N1Cc1ccc(Cc2ccc(OC(C)(C)C(=O)O)cc2)cc1
InChIInChI=1S/C30H38N2O4/c1-4-5-9-26-31-30(18-7-6-8-19-30)27(33)32(26)21-24-12-10-22(11-13-24)20-23-14-16-25(17-15-23)36-29(2,3)28(34)35/h10-17H,4-9,18-21H2,1-3H3,(H,34,35)
InChIKeyYWURFFASTXOESH-UHFFFAOYSA-N
XLogP6.15
TPSA79.20 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500490.64
LogP ≤ 56.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[[4-[(2-butyl-4-oxo-1,3-diazaspiro[4.5]dec-1-en-3-yl)methyl]phenyl]methyl]phenoxy]-2-methylpropanoic acid?
The IUPAC name of 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) is 2-[4-[[4-[(2-butyl-4-oxo-1,3-diazaspiro[4.5]dec-1-en-3-yl)methyl]phenyl]methyl]phenoxy]-2-methylpropanoic acid.
What is the SMILES notation for 2-[4-[[4-[(2-butyl-4-oxo-1,3-diazaspiro[4.5]dec-1-en-3-yl)methyl]phenyl]methyl]phenoxy]-2-methylpropanoic acid?
The canonical SMILES for 2-[4-[[4-[(2-butyl-4-oxo-1,3-diazaspiro[4.5]dec-1-en-3-yl)methyl]phenyl]methyl]phenoxy]-2-methylpropanoic acid is CCCCC1=NC2(CCCCC2)C(=O)N1Cc1ccc(Cc2ccc(OC(C)(C)C(=O)O)cc2)cc1.
What is the InChIKey of 2-[4-[[4-[(2-butyl-4-oxo-1,3-diazaspiro[4.5]dec-1-en-3-yl)methyl]phenyl]methyl]phenoxy]-2-methylpropanoic acid?
The InChIKey is YWURFFASTXOESH-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H38N2O4/c1-4-5-9-26-31-30(18-7-6-8-19-30)27(33)32(26)21-24-12-10-22(11-13-24)20-23-14-16-25(17-15-23)36-29(2,3)28(34)35/h10-17H,4-9,18-21H2,1-3H3,(H,34,35).
What are the key properties of 2-[4-[[4-[(2-butyl-4-oxo-1,3-diazaspiro[4.5]dec-1-en-3-yl)methyl]phenyl]methyl]phenoxy]-2-methylpropanoic acid?
2-[4-[[4-[(2-butyl-4-oxo-1,3-diazaspiro[4.5]dec-1-en-3-yl)methyl]phenyl]methyl]phenoxy]-2-methylpropanoic acid has a molecular weight of 490.64 g/mol, XLogP of 6.15, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[[4-[(2-butyl-4-oxo-1,3-diazaspiro[4.5]dec-1-en-3-yl)methyl]phenyl]methyl]phenoxy]-2-methylpropanoic acid is sourced from PubChem (CID 24944672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).