About (2S)-2-methyl-3-[4-[3-[1-(4-methylphenyl)-2-oxo-4H-quinazolin-3-yl]propoxy]phenyl]-2-phenoxypropanoic acid
(2S)-2-methyl-3-[4-[3-[1-(4-methylphenyl)-2-oxo-4H-quinazolin-3-yl]propoxy]phenyl]-2-phenoxypropanoic acid (PubChem CID 59980869) has the molecular formula C34H34N2O5
and a molecular weight of 550.66 g/mol. Its IUPAC name is (2S)-2-methyl-3-[4-[3-[1-(4-methylphenyl)-2-oxo-4H-quinazolin-3-yl]propoxy]phenyl]-2-phenoxypropanoic acid.
Molecular Properties
| Compound Name | (2S)-2-methyl-3-[4-[3-[1-(4-methylphenyl)-2-oxo-4H-quinazolin-3-yl]propoxy]phenyl]-2-phenoxypropanoic acid |
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| PubChem CID | 59980869 |
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| Molecular Formula | C34H34N2O5 |
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| Molecular Weight | 550.66 g/mol |
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| Exact Mass | 550.25 |
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| IUPAC Name | (2S)-2-methyl-3-[4-[3-[1-(4-methylphenyl)-2-oxo-4H-quinazolin-3-yl]propoxy]phenyl]-2-phenoxypropanoic acid |
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| SMILES | Cc1ccc(N2C(=O)N(CCCOc3ccc(C[C@](C)(Oc4ccccc4)C(=O)O)cc3)Cc3ccccc32)cc1 |
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| InChI | InChI=1S/C34H34N2O5/c1-25-13-17-28(18-14-25)36-31-12-7-6-9-27(31)24-35(33(36)39)21-8-22-40-29-19-15-26(16-20-29)23-34(2,32(37)38)41-30-10-4-3-5-11-30/h3-7,9-20H,8,21-24H2,1-2H3,(H,37,38)/t34-/m0/s1 |
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| InChIKey | FEXZCUJXHCJAPO-UMSFTDKQSA-N |
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| XLogP | 7.00 |
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| TPSA | 79.31 Ų |
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| H-Bond Donors | 1 |
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| H-Bond Acceptors | 4 |
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| Rotatable Bonds | 11 |
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| Heavy Atoms | 41 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 550.66 |
| LogP ≤ 5 | 7.00 |
| H-Bond Donors ≤ 5 | 1 |
| H-Bond Acceptors ≤ 10 | 4 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of (2S)-2-methyl-3-[4-[3-[1-(4-methylphenyl)-2-oxo-4H-quinazolin-3-yl]propoxy]phenyl]-2-phenoxypropanoic acid?
The IUPAC name of (2S)-2-methyl-3-[4-[3-[1-(4-methylphenyl)-2-oxo-4H-quinazolin-3-yl]propoxy]phenyl]-2-phenoxypropanoic acid (CID 59980869) is (2S)-2-methyl-3-[4-[3-[1-(4-methylphenyl)-2-oxo-4H-quinazolin-3-yl]propoxy]phenyl]-2-phenoxypropanoic acid.
What is the SMILES notation for (2S)-2-methyl-3-[4-[3-[1-(4-methylphenyl)-2-oxo-4H-quinazolin-3-yl]propoxy]phenyl]-2-phenoxypropanoic acid?
The canonical SMILES for (2S)-2-methyl-3-[4-[3-[1-(4-methylphenyl)-2-oxo-4H-quinazolin-3-yl]propoxy]phenyl]-2-phenoxypropanoic acid is Cc1ccc(N2C(=O)N(CCCOc3ccc(C[C@](C)(Oc4ccccc4)C(=O)O)cc3)Cc3ccccc32)cc1.
What is the InChIKey of (2S)-2-methyl-3-[4-[3-[1-(4-methylphenyl)-2-oxo-4H-quinazolin-3-yl]propoxy]phenyl]-2-phenoxypropanoic acid?
The InChIKey is FEXZCUJXHCJAPO-UMSFTDKQSA-N. The full InChI is InChI=1S/C34H34N2O5/c1-25-13-17-28(18-14-25)36-31-12-7-6-9-27(31)24-35(33(36)39)21-8-22-40-29-19-15-26(16-20-29)23-34(2,32(37)38)41-30-10-4-3-5-11-30/h3-7,9-20H,8,21-24H2,1-2H3,(H,37,38)/t34-/m0/s1.
What are the key properties of (2S)-2-methyl-3-[4-[3-[1-(4-methylphenyl)-2-oxo-4H-quinazolin-3-yl]propoxy]phenyl]-2-phenoxypropanoic acid?
(2S)-2-methyl-3-[4-[3-[1-(4-methylphenyl)-2-oxo-4H-quinazolin-3-yl]propoxy]phenyl]-2-phenoxypropanoic acid has a molecular weight of 550.66 g/mol, XLogP of 7.00, 11 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-methyl-3-[4-[3-[1-(4-methylphenyl)-2-oxo-4H-quinazolin-3-yl]propoxy]phenyl]-2-phenoxypropanoic acid is sourced from PubChem (CID 59980869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).