About tert-butyl 2-[3-[4-[(2-butyl-4-oxo-1,3-diazaspiro[4.4]non-1-en-3-yl)methyl]phenyl]sulfanylphenoxy]-2-methylpropanoate
tert-butyl 2-[3-[4-[(2-butyl-4-oxo-1,3-diazaspiro[4.4]non-1-en-3-yl)methyl]phenyl]sulfanylphenoxy]-2-methylpropanoate (PubChem CID 59138164) has the molecular formula C32H42N2O4S
and a molecular weight of 550.77 g/mol. Its IUPAC name is tert-butyl 2-[3-[4-[(2-butyl-4-oxo-1,3-diazaspiro[4.4]non-1-en-3-yl)methyl]phenyl]sulfanylphenoxy]-2-methylpropanoate.
Molecular Properties
| Compound Name | tert-butyl 2-[3-[4-[(2-butyl-4-oxo-1,3-diazaspiro[4.4]non-1-en-3-yl)methyl]phenyl]sulfanylphenoxy]-2-methylpropanoate |
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| PubChem CID | 59138164 |
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| Molecular Formula | C32H42N2O4S |
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| Molecular Weight | 550.77 g/mol |
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| Exact Mass | 550.29 |
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| IUPAC Name | tert-butyl 2-[3-[4-[(2-butyl-4-oxo-1,3-diazaspiro[4.4]non-1-en-3-yl)methyl]phenyl]sulfanylphenoxy]-2-methylpropanoate |
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| SMILES | CCCCC1=NC2(CCCC2)C(=O)N1Cc1ccc(Sc2cccc(OC(C)(C)C(=O)OC(C)(C)C)c2)cc1 |
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| InChI | InChI=1S/C32H42N2O4S/c1-7-8-14-27-33-32(19-9-10-20-32)28(35)34(27)22-23-15-17-25(18-16-23)39-26-13-11-12-24(21-26)37-31(5,6)29(36)38-30(2,3)4/h11-13,15-18,21H,7-10,14,19-20,22H2,1-6H3 |
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| InChIKey | SCRUZLLTIXNFSD-UHFFFAOYSA-N |
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| XLogP | 7.58 |
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| TPSA | 68.20 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 6 |
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| Rotatable Bonds | 10 |
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| Heavy Atoms | 39 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 550.77 |
| LogP ≤ 5 | 7.58 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 6 |
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Frequently Asked Questions
What is the IUPAC name of tert-butyl 2-[3-[4-[(2-butyl-4-oxo-1,3-diazaspiro[4.4]non-1-en-3-yl)methyl]phenyl]sulfanylphenoxy]-2-methylpropanoate?
The IUPAC name of 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) is tert-butyl 2-[3-[4-[(2-butyl-4-oxo-1,3-diazaspiro[4.4]non-1-en-3-yl)methyl]phenyl]sulfanylphenoxy]-2-methylpropanoate.
What is the SMILES notation for tert-butyl 2-[3-[4-[(2-butyl-4-oxo-1,3-diazaspiro[4.4]non-1-en-3-yl)methyl]phenyl]sulfanylphenoxy]-2-methylpropanoate?
The canonical SMILES for tert-butyl 2-[3-[4-[(2-butyl-4-oxo-1,3-diazaspiro[4.4]non-1-en-3-yl)methyl]phenyl]sulfanylphenoxy]-2-methylpropanoate is CCCCC1=NC2(CCCC2)C(=O)N1Cc1ccc(Sc2cccc(OC(C)(C)C(=O)OC(C)(C)C)c2)cc1.
What is the InChIKey of tert-butyl 2-[3-[4-[(2-butyl-4-oxo-1,3-diazaspiro[4.4]non-1-en-3-yl)methyl]phenyl]sulfanylphenoxy]-2-methylpropanoate?
The InChIKey is SCRUZLLTIXNFSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H42N2O4S/c1-7-8-14-27-33-32(19-9-10-20-32)28(35)34(27)22-23-15-17-25(18-16-23)39-26-13-11-12-24(21-26)37-31(5,6)29(36)38-30(2,3)4/h11-13,15-18,21H,7-10,14,19-20,22H2,1-6H3.
What are the key properties of tert-butyl 2-[3-[4-[(2-butyl-4-oxo-1,3-diazaspiro[4.4]non-1-en-3-yl)methyl]phenyl]sulfanylphenoxy]-2-methylpropanoate?
tert-butyl 2-[3-[4-[(2-butyl-4-oxo-1,3-diazaspiro[4.4]non-1-en-3-yl)methyl]phenyl]sulfanylphenoxy]-2-methylpropanoate has a molecular weight of 550.77 g/mol, XLogP of 7.58, 10 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[3-[4-[(2-butyl-4-oxo-1,3-diazaspiro[4.4]non-1-en-3-yl)methyl]phenyl]sulfanylphenoxy]-2-methylpropanoate is sourced from PubChem (CID 59138164), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).