About (3S)-3-[[4-hydroxy-2-oxo-1-[[2-(trifluoromethoxy)phenyl]methyl]-3-pyridinyl]carbamoylamino]-3-(4-methylphenyl)propanoic acid
(3S)-3-[[4-hydroxy-2-oxo-1-[[2-(trifluoromethoxy)phenyl]methyl]-3-pyridinyl]carbamoylamino]-3-(4-methylphenyl)propanoic acid (PubChem CID 66768522) has the molecular formula C24H22F3N3O6
and a molecular weight of 505.45 g/mol. Its IUPAC name is (3S)-3-[[4-hydroxy-2-oxo-1-[[2-(trifluoromethoxy)phenyl]methyl]-3-pyridinyl]carbamoylamino]-3-(4-methylphenyl)propanoic acid.
Molecular Properties
| Compound Name | (3S)-3-[[4-hydroxy-2-oxo-1-[[2-(trifluoromethoxy)phenyl]methyl]-3-pyridinyl]carbamoylamino]-3-(4-methylphenyl)propanoic acid |
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| PubChem CID | 66768522 |
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| Molecular Formula | C24H22F3N3O6 |
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| Molecular Weight | 505.45 g/mol |
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| Exact Mass | 505.15 |
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| IUPAC Name | (3S)-3-[[4-hydroxy-2-oxo-1-[[2-(trifluoromethoxy)phenyl]methyl]-3-pyridinyl]carbamoylamino]-3-(4-methylphenyl)propanoic acid |
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| SMILES | Cc1ccc([C@H](CC(=O)O)NC(=O)Nc2c(O)ccn(Cc3ccccc3OC(F)(F)F)c2=O)cc1 |
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| InChI | InChI=1S/C24H22F3N3O6/c1-14-6-8-15(9-7-14)17(12-20(32)33)28-23(35)29-21-18(31)10-11-30(22(21)34)13-16-4-2-3-5-19(16)36-24(25,26)27/h2-11,17,31H,12-13H2,1H3,(H,32,33)(H2,28,29,35)/t17-/m0/s1 |
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| InChIKey | RJGOJPDUJBGYQW-KRWDZBQOSA-N |
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| XLogP | 4.15 |
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| TPSA | 129.89 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 | 36 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 505.45 |
| LogP ≤ 5 | 4.15 |
| H-Bond Donors ≤ 5 | 4 |
| H-Bond Acceptors ≤ 10 | 6 |
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Frequently Asked Questions
What is the IUPAC name of (3S)-3-[[4-hydroxy-2-oxo-1-[[2-(trifluoromethoxy)phenyl]methyl]-3-pyridinyl]carbamoylamino]-3-(4-methylphenyl)propanoic acid?
The IUPAC name of (3S)-3-[[4-hydroxy-2-oxo-1-[[2-(trifluoromethoxy)phenyl]methyl]-3-pyridinyl]carbamoylamino]-3-(4-methylphenyl)propanoic acid (CID 66768522) is (3S)-3-[[4-hydroxy-2-oxo-1-[[2-(trifluoromethoxy)phenyl]methyl]-3-pyridinyl]carbamoylamino]-3-(4-methylphenyl)propanoic acid.
What is the SMILES notation for (3S)-3-[[4-hydroxy-2-oxo-1-[[2-(trifluoromethoxy)phenyl]methyl]-3-pyridinyl]carbamoylamino]-3-(4-methylphenyl)propanoic acid?
The canonical SMILES for (3S)-3-[[4-hydroxy-2-oxo-1-[[2-(trifluoromethoxy)phenyl]methyl]-3-pyridinyl]carbamoylamino]-3-(4-methylphenyl)propanoic acid is Cc1ccc([C@H](CC(=O)O)NC(=O)Nc2c(O)ccn(Cc3ccccc3OC(F)(F)F)c2=O)cc1.
What is the InChIKey of (3S)-3-[[4-hydroxy-2-oxo-1-[[2-(trifluoromethoxy)phenyl]methyl]-3-pyridinyl]carbamoylamino]-3-(4-methylphenyl)propanoic acid?
The InChIKey is RJGOJPDUJBGYQW-KRWDZBQOSA-N. The full InChI is InChI=1S/C24H22F3N3O6/c1-14-6-8-15(9-7-14)17(12-20(32)33)28-23(35)29-21-18(31)10-11-30(22(21)34)13-16-4-2-3-5-19(16)36-24(25,26)27/h2-11,17,31H,12-13H2,1H3,(H,32,33)(H2,28,29,35)/t17-/m0/s1.
What are the key properties of (3S)-3-[[4-hydroxy-2-oxo-1-[[2-(trifluoromethoxy)phenyl]methyl]-3-pyridinyl]carbamoylamino]-3-(4-methylphenyl)propanoic acid?
(3S)-3-[[4-hydroxy-2-oxo-1-[[2-(trifluoromethoxy)phenyl]methyl]-3-pyridinyl]carbamoylamino]-3-(4-methylphenyl)propanoic acid has a molecular weight of 505.45 g/mol, XLogP of 4.15, 8 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-[[4-hydroxy-2-oxo-1-[[2-(trifluoromethoxy)phenyl]methyl]-3-pyridinyl]carbamoylamino]-3-(4-methylphenyl)propanoic acid is sourced from PubChem (CID 66768522), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).