About [(1R)-1-[[(2S)-2-[(3-bromo-6-chloro-2-fluorobenzoyl)amino]-3-phenylpropanoyl]amino]-3-methylbutyl]boronic acid
[(1R)-1-[[(2S)-2-[(3-bromo-6-chloro-2-fluorobenzoyl)amino]-3-phenylpropanoyl]amino]-3-methylbutyl]boronic acid (PubChem CID 145402583) has the molecular formula C21H24BBrClFN2O4
and a molecular weight of 513.60 g/mol. Its IUPAC name is [(1R)-1-[[(2S)-2-[(3-bromo-6-chloro-2-fluorobenzoyl)amino]-3-phenylpropanoyl]amino]-3-methylbutyl]boronic acid.
Molecular Properties
| Compound Name | [(1R)-1-[[(2S)-2-[(3-bromo-6-chloro-2-fluorobenzoyl)amino]-3-phenylpropanoyl]amino]-3-methylbutyl]boronic acid |
|---|
| PubChem CID | 145402583 |
|---|
| Molecular Formula | C21H24BBrClFN2O4 |
|---|
| Molecular Weight | 513.60 g/mol |
|---|
| Exact Mass | 512.07 |
|---|
| IUPAC Name | [(1R)-1-[[(2S)-2-[(3-bromo-6-chloro-2-fluorobenzoyl)amino]-3-phenylpropanoyl]amino]-3-methylbutyl]boronic acid |
|---|
| SMILES | CC(C)C[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)c1c(Cl)ccc(Br)c1F)B(O)O |
|---|
| InChI | InChI=1S/C21H24BBrClFN2O4/c1-12(2)10-17(22(30)31)27-20(28)16(11-13-6-4-3-5-7-13)26-21(29)18-15(24)9-8-14(23)19(18)25/h3-9,12,16-17,30-31H,10-11H2,1-2H3,(H,26,29)(H,27,28)/t16-,17-/m0/s1 |
|---|
| InChIKey | DFSSBBOTXGRVIS-IRXDYDNUSA-N |
|---|
| XLogP | 3.13 |
|---|
| TPSA | 98.66 Ų |
|---|
| H-Bond Donors | 4 |
|---|
| H-Bond Acceptors | 4 |
|---|
| Rotatable Bonds | 9 |
|---|
| Heavy Atoms | 31 |
|---|
| Complexity | — |
|---|
Lipinski Rule of Five
1 violation
| Rule | Value |
|---|
| MW ≤ 500 | 513.60 |
| LogP ≤ 5 | 3.13 |
| H-Bond Donors ≤ 5 | 4 |
| H-Bond Acceptors ≤ 10 | 4 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'} |
|---|
Analyze [(1R)-1-[[(2S)-2-[(3-bromo-6-chloro-2-fluorobenzoyl)amino]-3-phenylpropanoyl]amino]-3-methylbutyl]boronic acid with MolForge
Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.
Launch Full Analysis
Frequently Asked Questions
What is the IUPAC name of [(1R)-1-[[(2S)-2-[(3-bromo-6-chloro-2-fluorobenzoyl)amino]-3-phenylpropanoyl]amino]-3-methylbutyl]boronic acid?
The IUPAC name of [(1R)-1-[[(2S)-2-[(3-bromo-6-chloro-2-fluorobenzoyl)amino]-3-phenylpropanoyl]amino]-3-methylbutyl]boronic acid (CID 145402583) is [(1R)-1-[[(2S)-2-[(3-bromo-6-chloro-2-fluorobenzoyl)amino]-3-phenylpropanoyl]amino]-3-methylbutyl]boronic acid.
What is the SMILES notation for [(1R)-1-[[(2S)-2-[(3-bromo-6-chloro-2-fluorobenzoyl)amino]-3-phenylpropanoyl]amino]-3-methylbutyl]boronic acid?
The canonical SMILES for [(1R)-1-[[(2S)-2-[(3-bromo-6-chloro-2-fluorobenzoyl)amino]-3-phenylpropanoyl]amino]-3-methylbutyl]boronic acid is CC(C)C[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)c1c(Cl)ccc(Br)c1F)B(O)O.
What is the InChIKey of [(1R)-1-[[(2S)-2-[(3-bromo-6-chloro-2-fluorobenzoyl)amino]-3-phenylpropanoyl]amino]-3-methylbutyl]boronic acid?
The InChIKey is DFSSBBOTXGRVIS-IRXDYDNUSA-N. The full InChI is InChI=1S/C21H24BBrClFN2O4/c1-12(2)10-17(22(30)31)27-20(28)16(11-13-6-4-3-5-7-13)26-21(29)18-15(24)9-8-14(23)19(18)25/h3-9,12,16-17,30-31H,10-11H2,1-2H3,(H,26,29)(H,27,28)/t16-,17-/m0/s1.
What are the key properties of [(1R)-1-[[(2S)-2-[(3-bromo-6-chloro-2-fluorobenzoyl)amino]-3-phenylpropanoyl]amino]-3-methylbutyl]boronic acid?
[(1R)-1-[[(2S)-2-[(3-bromo-6-chloro-2-fluorobenzoyl)amino]-3-phenylpropanoyl]amino]-3-methylbutyl]boronic acid has a molecular weight of 513.60 g/mol, XLogP of 3.13, 9 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R)-1-[[(2S)-2-[(3-bromo-6-chloro-2-fluorobenzoyl)amino]-3-phenylpropanoyl]amino]-3-methylbutyl]boronic acid is sourced from PubChem (CID 145402583), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).