About [(1R)-1-[[(2S)-2-[(1R)-1-hydroxyethyl]-4-oxo-4-(6-phenyl-2-pyridinyl)butanoyl]amino]-3-methylbutyl]-methylborinic acid
[(1R)-1-[[(2S)-2-[(1R)-1-hydroxyethyl]-4-oxo-4-(6-phenyl-2-pyridinyl)butanoyl]amino]-3-methylbutyl]-methylborinic acid (PubChem CID 58080059) has the molecular formula C23H31BN2O4
and a molecular weight of 410.32 g/mol. Its IUPAC name is [(1R)-1-[[(2S)-2-[(1R)-1-hydroxyethyl]-4-oxo-4-(6-phenyl-2-pyridinyl)butanoyl]amino]-3-methylbutyl]-methylborinic acid.
Molecular Properties
| Compound Name | [(1R)-1-[[(2S)-2-[(1R)-1-hydroxyethyl]-4-oxo-4-(6-phenyl-2-pyridinyl)butanoyl]amino]-3-methylbutyl]-methylborinic acid |
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| PubChem CID | 58080059 |
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| Molecular Formula | C23H31BN2O4 |
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| Molecular Weight | 410.32 g/mol |
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| Exact Mass | 410.24 |
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| IUPAC Name | [(1R)-1-[[(2S)-2-[(1R)-1-hydroxyethyl]-4-oxo-4-(6-phenyl-2-pyridinyl)butanoyl]amino]-3-methylbutyl]-methylborinic acid |
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| SMILES | CB(O)[C@H](CC(C)C)NC(=O)[C@@H](CC(=O)c1cccc(-c2ccccc2)n1)[C@@H](C)O |
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| InChI | InChI=1S/C23H31BN2O4/c1-15(2)13-22(24(4)30)26-23(29)18(16(3)27)14-21(28)20-12-8-11-19(25-20)17-9-6-5-7-10-17/h5-12,15-16,18,22,27,30H,13-14H2,1-4H3,(H,26,29)/t16-,18+,22+/m1/s1 |
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| InChIKey | XRHAPBACOQOIOW-NRJQMVOHSA-N |
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| XLogP | 3.00 |
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| TPSA | 99.52 Ų |
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| H-Bond Donors | 3 |
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| H-Bond Acceptors | 5 |
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| Rotatable Bonds | 10 |
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| Heavy Atoms | 30 |
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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 | 410.32 |
| LogP ≤ 5 | 3.00 |
| H-Bond Donors ≤ 5 | 3 |
| H-Bond Acceptors ≤ 10 | 5 |
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 [(1R)-1-[[(2S)-2-[(1R)-1-hydroxyethyl]-4-oxo-4-(6-phenyl-2-pyridinyl)butanoyl]amino]-3-methylbutyl]-methylborinic acid?
The IUPAC name of [(1R)-1-[[(2S)-2-[(1R)-1-hydroxyethyl]-4-oxo-4-(6-phenyl-2-pyridinyl)butanoyl]amino]-3-methylbutyl]-methylborinic acid (CID 58080059) is [(1R)-1-[[(2S)-2-[(1R)-1-hydroxyethyl]-4-oxo-4-(6-phenyl-2-pyridinyl)butanoyl]amino]-3-methylbutyl]-methylborinic acid.
What is the SMILES notation for [(1R)-1-[[(2S)-2-[(1R)-1-hydroxyethyl]-4-oxo-4-(6-phenyl-2-pyridinyl)butanoyl]amino]-3-methylbutyl]-methylborinic acid?
The canonical SMILES for [(1R)-1-[[(2S)-2-[(1R)-1-hydroxyethyl]-4-oxo-4-(6-phenyl-2-pyridinyl)butanoyl]amino]-3-methylbutyl]-methylborinic acid is CB(O)[C@H](CC(C)C)NC(=O)[C@@H](CC(=O)c1cccc(-c2ccccc2)n1)[C@@H](C)O.
What is the InChIKey of [(1R)-1-[[(2S)-2-[(1R)-1-hydroxyethyl]-4-oxo-4-(6-phenyl-2-pyridinyl)butanoyl]amino]-3-methylbutyl]-methylborinic acid?
The InChIKey is XRHAPBACOQOIOW-NRJQMVOHSA-N. The full InChI is InChI=1S/C23H31BN2O4/c1-15(2)13-22(24(4)30)26-23(29)18(16(3)27)14-21(28)20-12-8-11-19(25-20)17-9-6-5-7-10-17/h5-12,15-16,18,22,27,30H,13-14H2,1-4H3,(H,26,29)/t16-,18+,22+/m1/s1.
What are the key properties of [(1R)-1-[[(2S)-2-[(1R)-1-hydroxyethyl]-4-oxo-4-(6-phenyl-2-pyridinyl)butanoyl]amino]-3-methylbutyl]-methylborinic acid?
[(1R)-1-[[(2S)-2-[(1R)-1-hydroxyethyl]-4-oxo-4-(6-phenyl-2-pyridinyl)butanoyl]amino]-3-methylbutyl]-methylborinic acid has a molecular weight of 410.32 g/mol, XLogP of 3.00, 10 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R)-1-[[(2S)-2-[(1R)-1-hydroxyethyl]-4-oxo-4-(6-phenyl-2-pyridinyl)butanoyl]amino]-3-methylbutyl]-methylborinic acid is sourced from PubChem (CID 58080059), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).