About [3-[2-[[(1S)-3-fluoro-1-hydroxy-1-(4-methylsulfonylcyclohexyl)propan-2-yl]amino]-2-oxoethyl]cyclohexyl]boronic acid
[3-[2-[[(1S)-3-fluoro-1-hydroxy-1-(4-methylsulfonylcyclohexyl)propan-2-yl]amino]-2-oxoethyl]cyclohexyl]boronic acid (PubChem CID 140646813) has the molecular formula C18H33BFNO6S
and a molecular weight of 421.34 g/mol. Its IUPAC name is [3-[2-[[(1S)-3-fluoro-1-hydroxy-1-(4-methylsulfonylcyclohexyl)propan-2-yl]amino]-2-oxoethyl]cyclohexyl]boronic acid.
Molecular Properties
| Compound Name | [3-[2-[[(1S)-3-fluoro-1-hydroxy-1-(4-methylsulfonylcyclohexyl)propan-2-yl]amino]-2-oxoethyl]cyclohexyl]boronic acid |
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| PubChem CID | 140646813 |
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| Molecular Formula | C18H33BFNO6S |
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| Molecular Weight | 421.34 g/mol |
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| Exact Mass | 421.21 |
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| IUPAC Name | [3-[2-[[(1S)-3-fluoro-1-hydroxy-1-(4-methylsulfonylcyclohexyl)propan-2-yl]amino]-2-oxoethyl]cyclohexyl]boronic acid |
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| SMILES | CS(=O)(=O)C1CCC([C@H](O)C(CF)NC(=O)CC2CCCC(B(O)O)C2)CC1 |
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| InChI | InChI=1S/C18H33BFNO6S/c1-28(26,27)15-7-5-13(6-8-15)18(23)16(11-20)21-17(22)10-12-3-2-4-14(9-12)19(24)25/h12-16,18,23-25H,2-11H2,1H3,(H,21,22)/t12?,13?,14?,15?,16?,18-/m0/s1 |
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| InChIKey | SOIPOWWSFZAMGI-ZDXCPUMJSA-N |
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| XLogP | 0.83 |
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| TPSA | 123.93 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 | 28 |
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| Complexity | — |
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Lipinski Rule of Five
Passes Rule of Five
| Rule | Value |
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| MW ≤ 500 | 421.34 |
| LogP ≤ 5 | 0.83 |
| 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 [3-[2-[[(1S)-3-fluoro-1-hydroxy-1-(4-methylsulfonylcyclohexyl)propan-2-yl]amino]-2-oxoethyl]cyclohexyl]boronic acid?
The IUPAC name of [3-[2-[[(1S)-3-fluoro-1-hydroxy-1-(4-methylsulfonylcyclohexyl)propan-2-yl]amino]-2-oxoethyl]cyclohexyl]boronic acid (CID 140646813) is [3-[2-[[(1S)-3-fluoro-1-hydroxy-1-(4-methylsulfonylcyclohexyl)propan-2-yl]amino]-2-oxoethyl]cyclohexyl]boronic acid.
What is the SMILES notation for [3-[2-[[(1S)-3-fluoro-1-hydroxy-1-(4-methylsulfonylcyclohexyl)propan-2-yl]amino]-2-oxoethyl]cyclohexyl]boronic acid?
The canonical SMILES for [3-[2-[[(1S)-3-fluoro-1-hydroxy-1-(4-methylsulfonylcyclohexyl)propan-2-yl]amino]-2-oxoethyl]cyclohexyl]boronic acid is CS(=O)(=O)C1CCC([C@H](O)C(CF)NC(=O)CC2CCCC(B(O)O)C2)CC1.
What is the InChIKey of [3-[2-[[(1S)-3-fluoro-1-hydroxy-1-(4-methylsulfonylcyclohexyl)propan-2-yl]amino]-2-oxoethyl]cyclohexyl]boronic acid?
The InChIKey is SOIPOWWSFZAMGI-ZDXCPUMJSA-N. The full InChI is InChI=1S/C18H33BFNO6S/c1-28(26,27)15-7-5-13(6-8-15)18(23)16(11-20)21-17(22)10-12-3-2-4-14(9-12)19(24)25/h12-16,18,23-25H,2-11H2,1H3,(H,21,22)/t12?,13?,14?,15?,16?,18-/m0/s1.
What are the key properties of [3-[2-[[(1S)-3-fluoro-1-hydroxy-1-(4-methylsulfonylcyclohexyl)propan-2-yl]amino]-2-oxoethyl]cyclohexyl]boronic acid?
[3-[2-[[(1S)-3-fluoro-1-hydroxy-1-(4-methylsulfonylcyclohexyl)propan-2-yl]amino]-2-oxoethyl]cyclohexyl]boronic acid has a molecular weight of 421.34 g/mol, XLogP of 0.83, 8 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[2-[[(1S)-3-fluoro-1-hydroxy-1-(4-methylsulfonylcyclohexyl)propan-2-yl]amino]-2-oxoethyl]cyclohexyl]boronic acid is sourced from PubChem (CID 140646813), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).