About (2S)-2-amino-6-borono-2-[3-[[3-fluoro-4-(2-fluoro-5-methylphenyl)phenyl]methylamino]cyclobutyl]hexanoic acid
(2S)-2-amino-6-borono-2-[3-[[3-fluoro-4-(2-fluoro-5-methylphenyl)phenyl]methylamino]cyclobutyl]hexanoic acid (PubChem CID 142316727) has the molecular formula C24H31BF2N2O4
and a molecular weight of 460.33 g/mol. Its IUPAC name is (2S)-2-amino-6-borono-2-[3-[[3-fluoro-4-(2-fluoro-5-methylphenyl)phenyl]methylamino]cyclobutyl]hexanoic acid.
Molecular Properties
| Compound Name | (2S)-2-amino-6-borono-2-[3-[[3-fluoro-4-(2-fluoro-5-methylphenyl)phenyl]methylamino]cyclobutyl]hexanoic acid |
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| PubChem CID | 142316727 |
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| Molecular Formula | C24H31BF2N2O4 |
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| Molecular Weight | 460.33 g/mol |
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| Exact Mass | 460.23 |
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| IUPAC Name | (2S)-2-amino-6-borono-2-[3-[[3-fluoro-4-(2-fluoro-5-methylphenyl)phenyl]methylamino]cyclobutyl]hexanoic acid |
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| SMILES | Cc1ccc(F)c(-c2ccc(CNC3CC([C@@](N)(CCCCB(O)O)C(=O)O)C3)cc2F)c1 |
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| InChI | InChI=1S/C24H31BF2N2O4/c1-15-4-7-21(26)20(10-15)19-6-5-16(11-22(19)27)14-29-18-12-17(13-18)24(28,23(30)31)8-2-3-9-25(32)33/h4-7,10-11,17-18,29,32-33H,2-3,8-9,12-14,28H2,1H3,(H,30,31)/t17?,18?,24-/m0/s1 |
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| InChIKey | JFPHUURCTAEBIN-XCNDVJPKSA-N |
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| XLogP | 3.23 |
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| TPSA | 115.81 Ų |
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| H-Bond Donors | 5 |
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| H-Bond Acceptors | 5 |
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| Rotatable Bonds | 11 |
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| Heavy Atoms | 33 |
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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 | 460.33 |
| LogP ≤ 5 | 3.23 |
| H-Bond Donors ≤ 5 | 5 |
| H-Bond Acceptors ≤ 10 | 5 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of (2S)-2-amino-6-borono-2-[3-[[3-fluoro-4-(2-fluoro-5-methylphenyl)phenyl]methylamino]cyclobutyl]hexanoic acid?
The IUPAC name of (2S)-2-amino-6-borono-2-[3-[[3-fluoro-4-(2-fluoro-5-methylphenyl)phenyl]methylamino]cyclobutyl]hexanoic acid (CID 142316727) is (2S)-2-amino-6-borono-2-[3-[[3-fluoro-4-(2-fluoro-5-methylphenyl)phenyl]methylamino]cyclobutyl]hexanoic acid.
What is the SMILES notation for (2S)-2-amino-6-borono-2-[3-[[3-fluoro-4-(2-fluoro-5-methylphenyl)phenyl]methylamino]cyclobutyl]hexanoic acid?
The canonical SMILES for (2S)-2-amino-6-borono-2-[3-[[3-fluoro-4-(2-fluoro-5-methylphenyl)phenyl]methylamino]cyclobutyl]hexanoic acid is Cc1ccc(F)c(-c2ccc(CNC3CC([C@@](N)(CCCCB(O)O)C(=O)O)C3)cc2F)c1.
What is the InChIKey of (2S)-2-amino-6-borono-2-[3-[[3-fluoro-4-(2-fluoro-5-methylphenyl)phenyl]methylamino]cyclobutyl]hexanoic acid?
The InChIKey is JFPHUURCTAEBIN-XCNDVJPKSA-N. The full InChI is InChI=1S/C24H31BF2N2O4/c1-15-4-7-21(26)20(10-15)19-6-5-16(11-22(19)27)14-29-18-12-17(13-18)24(28,23(30)31)8-2-3-9-25(32)33/h4-7,10-11,17-18,29,32-33H,2-3,8-9,12-14,28H2,1H3,(H,30,31)/t17?,18?,24-/m0/s1.
What are the key properties of (2S)-2-amino-6-borono-2-[3-[[3-fluoro-4-(2-fluoro-5-methylphenyl)phenyl]methylamino]cyclobutyl]hexanoic acid?
(2S)-2-amino-6-borono-2-[3-[[3-fluoro-4-(2-fluoro-5-methylphenyl)phenyl]methylamino]cyclobutyl]hexanoic acid has a molecular weight of 460.33 g/mol, XLogP of 3.23, 11 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-6-borono-2-[3-[[3-fluoro-4-(2-fluoro-5-methylphenyl)phenyl]methylamino]cyclobutyl]hexanoic acid is sourced from PubChem (CID 142316727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).