About [4-[[4-[4-[(5S)-5-(acetamidomethyl)-2-oxo-1,3-oxazolidin-3-yl]-2-fluorophenyl]phenyl]methylcarbamoyl]phenyl]boronic acid
[4-[[4-[4-[(5S)-5-(acetamidomethyl)-2-oxo-1,3-oxazolidin-3-yl]-2-fluorophenyl]phenyl]methylcarbamoyl]phenyl]boronic acid (PubChem CID 164621959) has the molecular formula C26H25BFN3O6
and a molecular weight of 505.31 g/mol. Its IUPAC name is [4-[[4-[4-[(5S)-5-(acetamidomethyl)-2-oxo-1,3-oxazolidin-3-yl]-2-fluorophenyl]phenyl]methylcarbamoyl]phenyl]boronic acid.
Molecular Properties
| Compound Name | [4-[[4-[4-[(5S)-5-(acetamidomethyl)-2-oxo-1,3-oxazolidin-3-yl]-2-fluorophenyl]phenyl]methylcarbamoyl]phenyl]boronic acid |
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| PubChem CID | 164621959 |
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| Molecular Formula | C26H25BFN3O6 |
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| Molecular Weight | 505.31 g/mol |
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| Exact Mass | 505.18 |
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| IUPAC Name | [4-[[4-[4-[(5S)-5-(acetamidomethyl)-2-oxo-1,3-oxazolidin-3-yl]-2-fluorophenyl]phenyl]methylcarbamoyl]phenyl]boronic acid |
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| SMILES | CC(=O)NC[C@H]1CN(c2ccc(-c3ccc(CNC(=O)c4ccc(B(O)O)cc4)cc3)c(F)c2)C(=O)O1 |
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| InChI | InChI=1S/C26H25BFN3O6/c1-16(32)29-14-22-15-31(26(34)37-22)21-10-11-23(24(28)12-21)18-4-2-17(3-5-18)13-30-25(33)19-6-8-20(9-7-19)27(35)36/h2-12,22,35-36H,13-15H2,1H3,(H,29,32)(H,30,33)/t22-/m0/s1 |
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| InChIKey | QQLDUXCQENVFLL-QFIPXVFZSA-N |
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| XLogP | 1.56 |
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| TPSA | 128.20 Ų |
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| H-Bond Donors | 4 |
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| H-Bond Acceptors | 6 |
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| Rotatable Bonds | 8 |
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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 | 505.31 |
| LogP ≤ 5 | 1.56 |
| H-Bond Donors ≤ 5 | 4 |
| H-Bond Acceptors ≤ 10 | 6 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'heavy_metal', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of [4-[[4-[4-[(5S)-5-(acetamidomethyl)-2-oxo-1,3-oxazolidin-3-yl]-2-fluorophenyl]phenyl]methylcarbamoyl]phenyl]boronic acid?
The IUPAC name of [4-[[4-[4-[(5S)-5-(acetamidomethyl)-2-oxo-1,3-oxazolidin-3-yl]-2-fluorophenyl]phenyl]methylcarbamoyl]phenyl]boronic acid (CID 164621959) is [4-[[4-[4-[(5S)-5-(acetamidomethyl)-2-oxo-1,3-oxazolidin-3-yl]-2-fluorophenyl]phenyl]methylcarbamoyl]phenyl]boronic acid.
What is the SMILES notation for [4-[[4-[4-[(5S)-5-(acetamidomethyl)-2-oxo-1,3-oxazolidin-3-yl]-2-fluorophenyl]phenyl]methylcarbamoyl]phenyl]boronic acid?
The canonical SMILES for [4-[[4-[4-[(5S)-5-(acetamidomethyl)-2-oxo-1,3-oxazolidin-3-yl]-2-fluorophenyl]phenyl]methylcarbamoyl]phenyl]boronic acid is CC(=O)NC[C@H]1CN(c2ccc(-c3ccc(CNC(=O)c4ccc(B(O)O)cc4)cc3)c(F)c2)C(=O)O1.
What is the InChIKey of [4-[[4-[4-[(5S)-5-(acetamidomethyl)-2-oxo-1,3-oxazolidin-3-yl]-2-fluorophenyl]phenyl]methylcarbamoyl]phenyl]boronic acid?
The InChIKey is QQLDUXCQENVFLL-QFIPXVFZSA-N. The full InChI is InChI=1S/C26H25BFN3O6/c1-16(32)29-14-22-15-31(26(34)37-22)21-10-11-23(24(28)12-21)18-4-2-17(3-5-18)13-30-25(33)19-6-8-20(9-7-19)27(35)36/h2-12,22,35-36H,13-15H2,1H3,(H,29,32)(H,30,33)/t22-/m0/s1.
What are the key properties of [4-[[4-[4-[(5S)-5-(acetamidomethyl)-2-oxo-1,3-oxazolidin-3-yl]-2-fluorophenyl]phenyl]methylcarbamoyl]phenyl]boronic acid?
[4-[[4-[4-[(5S)-5-(acetamidomethyl)-2-oxo-1,3-oxazolidin-3-yl]-2-fluorophenyl]phenyl]methylcarbamoyl]phenyl]boronic acid has a molecular weight of 505.31 g/mol, XLogP of 1.56, 8 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[[4-[4-[(5S)-5-(acetamidomethyl)-2-oxo-1,3-oxazolidin-3-yl]-2-fluorophenyl]phenyl]methylcarbamoyl]phenyl]boronic acid is sourced from PubChem (CID 164621959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).