About tert-butyl-[3-[4-[[4-phenyl-5-(4-sulfamoylphenyl)-1,3-oxazol-2-yl]methyl]phenyl]prop-2-ynyl]carbamic acid
tert-butyl-[3-[4-[[4-phenyl-5-(4-sulfamoylphenyl)-1,3-oxazol-2-yl]methyl]phenyl]prop-2-ynyl]carbamic acid (PubChem CID 67621470) has the molecular formula C30H29N3O5S
and a molecular weight of 543.65 g/mol. Its IUPAC name is tert-butyl-[3-[4-[[4-phenyl-5-(4-sulfamoylphenyl)-1,3-oxazol-2-yl]methyl]phenyl]prop-2-ynyl]carbamic acid.
Molecular Properties
| Compound Name | tert-butyl-[3-[4-[[4-phenyl-5-(4-sulfamoylphenyl)-1,3-oxazol-2-yl]methyl]phenyl]prop-2-ynyl]carbamic acid |
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| PubChem CID | 67621470 |
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| Molecular Formula | C30H29N3O5S |
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| Molecular Weight | 543.65 g/mol |
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| Exact Mass | 543.18 |
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| IUPAC Name | tert-butyl-[3-[4-[[4-phenyl-5-(4-sulfamoylphenyl)-1,3-oxazol-2-yl]methyl]phenyl]prop-2-ynyl]carbamic acid |
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| SMILES | CC(C)(C)N(CC#Cc1ccc(Cc2nc(-c3ccccc3)c(-c3ccc(S(N)(=O)=O)cc3)o2)cc1)C(=O)O |
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| InChI | InChI=1S/C30H29N3O5S/c1-30(2,3)33(29(34)35)19-7-8-21-11-13-22(14-12-21)20-26-32-27(23-9-5-4-6-10-23)28(38-26)24-15-17-25(18-16-24)39(31,36)37/h4-6,9-18H,19-20H2,1-3H3,(H,34,35)(H2,31,36,37) |
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| InChIKey | DIOLIQXMNBGFAD-UHFFFAOYSA-N |
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| XLogP | 5.38 |
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| TPSA | 126.73 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 5 |
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| Rotatable Bonds | 6 |
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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 | 543.65 |
| LogP ≤ 5 | 5.38 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 5 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'triple_bond', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of tert-butyl-[3-[4-[[4-phenyl-5-(4-sulfamoylphenyl)-1,3-oxazol-2-yl]methyl]phenyl]prop-2-ynyl]carbamic acid?
The IUPAC name of tert-butyl-[3-[4-[[4-phenyl-5-(4-sulfamoylphenyl)-1,3-oxazol-2-yl]methyl]phenyl]prop-2-ynyl]carbamic acid (CID 67621470) is tert-butyl-[3-[4-[[4-phenyl-5-(4-sulfamoylphenyl)-1,3-oxazol-2-yl]methyl]phenyl]prop-2-ynyl]carbamic acid.
What is the SMILES notation for tert-butyl-[3-[4-[[4-phenyl-5-(4-sulfamoylphenyl)-1,3-oxazol-2-yl]methyl]phenyl]prop-2-ynyl]carbamic acid?
The canonical SMILES for tert-butyl-[3-[4-[[4-phenyl-5-(4-sulfamoylphenyl)-1,3-oxazol-2-yl]methyl]phenyl]prop-2-ynyl]carbamic acid is CC(C)(C)N(CC#Cc1ccc(Cc2nc(-c3ccccc3)c(-c3ccc(S(N)(=O)=O)cc3)o2)cc1)C(=O)O.
What is the InChIKey of tert-butyl-[3-[4-[[4-phenyl-5-(4-sulfamoylphenyl)-1,3-oxazol-2-yl]methyl]phenyl]prop-2-ynyl]carbamic acid?
The InChIKey is DIOLIQXMNBGFAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H29N3O5S/c1-30(2,3)33(29(34)35)19-7-8-21-11-13-22(14-12-21)20-26-32-27(23-9-5-4-6-10-23)28(38-26)24-15-17-25(18-16-24)39(31,36)37/h4-6,9-18H,19-20H2,1-3H3,(H,34,35)(H2,31,36,37).
What are the key properties of tert-butyl-[3-[4-[[4-phenyl-5-(4-sulfamoylphenyl)-1,3-oxazol-2-yl]methyl]phenyl]prop-2-ynyl]carbamic acid?
tert-butyl-[3-[4-[[4-phenyl-5-(4-sulfamoylphenyl)-1,3-oxazol-2-yl]methyl]phenyl]prop-2-ynyl]carbamic acid has a molecular weight of 543.65 g/mol, XLogP of 5.38, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl-[3-[4-[[4-phenyl-5-(4-sulfamoylphenyl)-1,3-oxazol-2-yl]methyl]phenyl]prop-2-ynyl]carbamic acid is sourced from PubChem (CID 67621470), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).