About [(2S)-2-amino-2-methyl-3-oxo-3-[4-(4-phenylphenoxy)-3-(trifluoromethyl)anilino]propyl] dihydrogen phosphate
[(2S)-2-amino-2-methyl-3-oxo-3-[4-(4-phenylphenoxy)-3-(trifluoromethyl)anilino]propyl] dihydrogen phosphate (PubChem CID 58725033) has the molecular formula C23H22F3N2O6P
and a molecular weight of 510.41 g/mol. Its IUPAC name is [(2S)-2-amino-2-methyl-3-oxo-3-[4-(4-phenylphenoxy)-3-(trifluoromethyl)anilino]propyl] dihydrogen phosphate.
Molecular Properties
| Compound Name | [(2S)-2-amino-2-methyl-3-oxo-3-[4-(4-phenylphenoxy)-3-(trifluoromethyl)anilino]propyl] dihydrogen phosphate |
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| PubChem CID | 58725033 |
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| Molecular Formula | C23H22F3N2O6P |
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| Molecular Weight | 510.41 g/mol |
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| Exact Mass | 510.12 |
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| IUPAC Name | [(2S)-2-amino-2-methyl-3-oxo-3-[4-(4-phenylphenoxy)-3-(trifluoromethyl)anilino]propyl] dihydrogen phosphate |
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| SMILES | C[C@](N)(COP(=O)(O)O)C(=O)Nc1ccc(Oc2ccc(-c3ccccc3)cc2)c(C(F)(F)F)c1 |
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| InChI | InChI=1S/C23H22F3N2O6P/c1-22(27,14-33-35(30,31)32)21(29)28-17-9-12-20(19(13-17)23(24,25)26)34-18-10-7-16(8-11-18)15-5-3-2-4-6-15/h2-13H,14,27H2,1H3,(H,28,29)(H2,30,31,32)/t22-/m0/s1 |
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| InChIKey | LZTPWFPNVFSRQA-QFIPXVFZSA-N |
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| XLogP | 4.93 |
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| TPSA | 131.11 Ų |
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| H-Bond Donors | 4 |
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| H-Bond Acceptors | 5 |
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| Rotatable Bonds | 8 |
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| Heavy Atoms | 35 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 510.41 |
| LogP ≤ 5 | 4.93 |
| H-Bond Donors ≤ 5 | 4 |
| H-Bond Acceptors ≤ 10 | 5 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'phosphor', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of [(2S)-2-amino-2-methyl-3-oxo-3-[4-(4-phenylphenoxy)-3-(trifluoromethyl)anilino]propyl] dihydrogen phosphate?
The IUPAC name of [(2S)-2-amino-2-methyl-3-oxo-3-[4-(4-phenylphenoxy)-3-(trifluoromethyl)anilino]propyl] dihydrogen phosphate (CID 58725033) is [(2S)-2-amino-2-methyl-3-oxo-3-[4-(4-phenylphenoxy)-3-(trifluoromethyl)anilino]propyl] dihydrogen phosphate.
What is the SMILES notation for [(2S)-2-amino-2-methyl-3-oxo-3-[4-(4-phenylphenoxy)-3-(trifluoromethyl)anilino]propyl] dihydrogen phosphate?
The canonical SMILES for [(2S)-2-amino-2-methyl-3-oxo-3-[4-(4-phenylphenoxy)-3-(trifluoromethyl)anilino]propyl] dihydrogen phosphate is C[C@](N)(COP(=O)(O)O)C(=O)Nc1ccc(Oc2ccc(-c3ccccc3)cc2)c(C(F)(F)F)c1.
What is the InChIKey of [(2S)-2-amino-2-methyl-3-oxo-3-[4-(4-phenylphenoxy)-3-(trifluoromethyl)anilino]propyl] dihydrogen phosphate?
The InChIKey is LZTPWFPNVFSRQA-QFIPXVFZSA-N. The full InChI is InChI=1S/C23H22F3N2O6P/c1-22(27,14-33-35(30,31)32)21(29)28-17-9-12-20(19(13-17)23(24,25)26)34-18-10-7-16(8-11-18)15-5-3-2-4-6-15/h2-13H,14,27H2,1H3,(H,28,29)(H2,30,31,32)/t22-/m0/s1.
What are the key properties of [(2S)-2-amino-2-methyl-3-oxo-3-[4-(4-phenylphenoxy)-3-(trifluoromethyl)anilino]propyl] dihydrogen phosphate?
[(2S)-2-amino-2-methyl-3-oxo-3-[4-(4-phenylphenoxy)-3-(trifluoromethyl)anilino]propyl] dihydrogen phosphate has a molecular weight of 510.41 g/mol, XLogP of 4.93, 8 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-2-amino-2-methyl-3-oxo-3-[4-(4-phenylphenoxy)-3-(trifluoromethyl)anilino]propyl] dihydrogen phosphate is sourced from PubChem (CID 58725033), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).