About [2-amino-4-[2-chloro-4-[2-fluoro-4-(4-methylphenyl)sulfanylphenyl]phenyl]-2-(hydroxymethyl)butanoyl]phosphonic acid
[2-amino-4-[2-chloro-4-[2-fluoro-4-(4-methylphenyl)sulfanylphenyl]phenyl]-2-(hydroxymethyl)butanoyl]phosphonic acid (PubChem CID 24852500) has the molecular formula C24H24ClFNO5PS
and a molecular weight of 523.95 g/mol. Its IUPAC name is [2-amino-4-[2-chloro-4-[2-fluoro-4-(4-methylphenyl)sulfanylphenyl]phenyl]-2-(hydroxymethyl)butanoyl]phosphonic acid.
Molecular Properties
| Compound Name | [2-amino-4-[2-chloro-4-[2-fluoro-4-(4-methylphenyl)sulfanylphenyl]phenyl]-2-(hydroxymethyl)butanoyl]phosphonic acid |
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| PubChem CID | 24852500 |
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| Molecular Formula | C24H24ClFNO5PS |
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| Molecular Weight | 523.95 g/mol |
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| Exact Mass | 523.08 |
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| IUPAC Name | [2-amino-4-[2-chloro-4-[2-fluoro-4-(4-methylphenyl)sulfanylphenyl]phenyl]-2-(hydroxymethyl)butanoyl]phosphonic acid |
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| SMILES | Cc1ccc(Sc2ccc(-c3ccc(CCC(N)(CO)C(=O)P(=O)(O)O)c(Cl)c3)c(F)c2)cc1 |
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| InChI | InChI=1S/C24H24ClFNO5PS/c1-15-2-6-18(7-3-15)34-19-8-9-20(22(26)13-19)17-5-4-16(21(25)12-17)10-11-24(27,14-28)23(29)33(30,31)32/h2-9,12-13,28H,10-11,14,27H2,1H3,(H2,30,31,32) |
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| InChIKey | CIEMVNWVVOITGR-UHFFFAOYSA-N |
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| XLogP | 4.93 |
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| TPSA | 120.85 Ų |
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| H-Bond Donors | 4 |
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| H-Bond Acceptors | 5 |
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| Rotatable Bonds | 9 |
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| Heavy Atoms | 34 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 523.95 |
| 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 [2-amino-4-[2-chloro-4-[2-fluoro-4-(4-methylphenyl)sulfanylphenyl]phenyl]-2-(hydroxymethyl)butanoyl]phosphonic acid?
The IUPAC name of [2-amino-4-[2-chloro-4-[2-fluoro-4-(4-methylphenyl)sulfanylphenyl]phenyl]-2-(hydroxymethyl)butanoyl]phosphonic acid (CID 24852500) is [2-amino-4-[2-chloro-4-[2-fluoro-4-(4-methylphenyl)sulfanylphenyl]phenyl]-2-(hydroxymethyl)butanoyl]phosphonic acid.
What is the SMILES notation for [2-amino-4-[2-chloro-4-[2-fluoro-4-(4-methylphenyl)sulfanylphenyl]phenyl]-2-(hydroxymethyl)butanoyl]phosphonic acid?
The canonical SMILES for [2-amino-4-[2-chloro-4-[2-fluoro-4-(4-methylphenyl)sulfanylphenyl]phenyl]-2-(hydroxymethyl)butanoyl]phosphonic acid is Cc1ccc(Sc2ccc(-c3ccc(CCC(N)(CO)C(=O)P(=O)(O)O)c(Cl)c3)c(F)c2)cc1.
What is the InChIKey of [2-amino-4-[2-chloro-4-[2-fluoro-4-(4-methylphenyl)sulfanylphenyl]phenyl]-2-(hydroxymethyl)butanoyl]phosphonic acid?
The InChIKey is CIEMVNWVVOITGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24ClFNO5PS/c1-15-2-6-18(7-3-15)34-19-8-9-20(22(26)13-19)17-5-4-16(21(25)12-17)10-11-24(27,14-28)23(29)33(30,31)32/h2-9,12-13,28H,10-11,14,27H2,1H3,(H2,30,31,32).
What are the key properties of [2-amino-4-[2-chloro-4-[2-fluoro-4-(4-methylphenyl)sulfanylphenyl]phenyl]-2-(hydroxymethyl)butanoyl]phosphonic acid?
[2-amino-4-[2-chloro-4-[2-fluoro-4-(4-methylphenyl)sulfanylphenyl]phenyl]-2-(hydroxymethyl)butanoyl]phosphonic acid has a molecular weight of 523.95 g/mol, XLogP of 4.93, 9 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-amino-4-[2-chloro-4-[2-fluoro-4-(4-methylphenyl)sulfanylphenyl]phenyl]-2-(hydroxymethyl)butanoyl]phosphonic acid is sourced from PubChem (CID 24852500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).