About 3-[[4-[[8-tert-butyl-2-(2-fluorophenyl)-3-oxo-1,4-diazaspiro[4.5]dec-1-en-4-yl]methyl]benzoyl]amino]propanoic acid
3-[[4-[[8-tert-butyl-2-(2-fluorophenyl)-3-oxo-1,4-diazaspiro[4.5]dec-1-en-4-yl]methyl]benzoyl]amino]propanoic acid (PubChem CID 58353901) has the molecular formula C29H34FN3O4
and a molecular weight of 507.61 g/mol. Its IUPAC name is 3-[[4-[[8-tert-butyl-2-(2-fluorophenyl)-3-oxo-1,4-diazaspiro[4.5]dec-1-en-4-yl]methyl]benzoyl]amino]propanoic acid.
Molecular Properties
| Compound Name | 3-[[4-[[8-tert-butyl-2-(2-fluorophenyl)-3-oxo-1,4-diazaspiro[4.5]dec-1-en-4-yl]methyl]benzoyl]amino]propanoic acid |
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| PubChem CID | 58353901 |
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| Molecular Formula | C29H34FN3O4 |
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| Molecular Weight | 507.61 g/mol |
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| Exact Mass | 507.25 |
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| IUPAC Name | 3-[[4-[[8-tert-butyl-2-(2-fluorophenyl)-3-oxo-1,4-diazaspiro[4.5]dec-1-en-4-yl]methyl]benzoyl]amino]propanoic acid |
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| SMILES | CC(C)(C)C1CCC2(CC1)N=C(c1ccccc1F)C(=O)N2Cc1ccc(C(=O)NCCC(=O)O)cc1 |
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| InChI | InChI=1S/C29H34FN3O4/c1-28(2,3)21-12-15-29(16-13-21)32-25(22-6-4-5-7-23(22)30)27(37)33(29)18-19-8-10-20(11-9-19)26(36)31-17-14-24(34)35/h4-11,21H,12-18H2,1-3H3,(H,31,36)(H,34,35) |
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| InChIKey | QXZNNMGLAOGXEY-UHFFFAOYSA-N |
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| XLogP | 4.79 |
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| TPSA | 99.07 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 4 |
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| Rotatable Bonds | 7 |
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| Heavy Atoms | 37 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 507.61 |
| LogP ≤ 5 | 4.79 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 4 |
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Frequently Asked Questions
What is the IUPAC name of 3-[[4-[[8-tert-butyl-2-(2-fluorophenyl)-3-oxo-1,4-diazaspiro[4.5]dec-1-en-4-yl]methyl]benzoyl]amino]propanoic acid?
The IUPAC name of 3-[[4-[[8-tert-butyl-2-(2-fluorophenyl)-3-oxo-1,4-diazaspiro[4.5]dec-1-en-4-yl]methyl]benzoyl]amino]propanoic acid (CID 58353901) is 3-[[4-[[8-tert-butyl-2-(2-fluorophenyl)-3-oxo-1,4-diazaspiro[4.5]dec-1-en-4-yl]methyl]benzoyl]amino]propanoic acid.
What is the SMILES notation for 3-[[4-[[8-tert-butyl-2-(2-fluorophenyl)-3-oxo-1,4-diazaspiro[4.5]dec-1-en-4-yl]methyl]benzoyl]amino]propanoic acid?
The canonical SMILES for 3-[[4-[[8-tert-butyl-2-(2-fluorophenyl)-3-oxo-1,4-diazaspiro[4.5]dec-1-en-4-yl]methyl]benzoyl]amino]propanoic acid is CC(C)(C)C1CCC2(CC1)N=C(c1ccccc1F)C(=O)N2Cc1ccc(C(=O)NCCC(=O)O)cc1.
What is the InChIKey of 3-[[4-[[8-tert-butyl-2-(2-fluorophenyl)-3-oxo-1,4-diazaspiro[4.5]dec-1-en-4-yl]methyl]benzoyl]amino]propanoic acid?
The InChIKey is QXZNNMGLAOGXEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H34FN3O4/c1-28(2,3)21-12-15-29(16-13-21)32-25(22-6-4-5-7-23(22)30)27(37)33(29)18-19-8-10-20(11-9-19)26(36)31-17-14-24(34)35/h4-11,21H,12-18H2,1-3H3,(H,31,36)(H,34,35).
What are the key properties of 3-[[4-[[8-tert-butyl-2-(2-fluorophenyl)-3-oxo-1,4-diazaspiro[4.5]dec-1-en-4-yl]methyl]benzoyl]amino]propanoic acid?
3-[[4-[[8-tert-butyl-2-(2-fluorophenyl)-3-oxo-1,4-diazaspiro[4.5]dec-1-en-4-yl]methyl]benzoyl]amino]propanoic acid has a molecular weight of 507.61 g/mol, XLogP of 4.79, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-[[8-tert-butyl-2-(2-fluorophenyl)-3-oxo-1,4-diazaspiro[4.5]dec-1-en-4-yl]methyl]benzoyl]amino]propanoic acid is sourced from PubChem (CID 58353901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).