About 2-[[3-[[5-methyl-2-(4-morpholin-4-ylphenyl)-1,3-oxazol-4-yl]methoxy]phenyl]methyl-(4-methylphenoxy)carbonylamino]acetic acid
2-[[3-[[5-methyl-2-(4-morpholin-4-ylphenyl)-1,3-oxazol-4-yl]methoxy]phenyl]methyl-(4-methylphenoxy)carbonylamino]acetic acid (PubChem CID 46198219) has the molecular formula C32H33N3O7
and a molecular weight of 571.63 g/mol. Its IUPAC name is 2-[[3-[[5-methyl-2-(4-morpholin-4-ylphenyl)-1,3-oxazol-4-yl]methoxy]phenyl]methyl-(4-methylphenoxy)carbonylamino]acetic acid.
Molecular Properties
| Compound Name | 2-[[3-[[5-methyl-2-(4-morpholin-4-ylphenyl)-1,3-oxazol-4-yl]methoxy]phenyl]methyl-(4-methylphenoxy)carbonylamino]acetic acid |
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| PubChem CID | 46198219 |
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| Molecular Formula | C32H33N3O7 |
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| Molecular Weight | 571.63 g/mol |
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| Exact Mass | 571.23 |
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| IUPAC Name | 2-[[3-[[5-methyl-2-(4-morpholin-4-ylphenyl)-1,3-oxazol-4-yl]methoxy]phenyl]methyl-(4-methylphenoxy)carbonylamino]acetic acid |
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| SMILES | Cc1ccc(OC(=O)N(CC(=O)O)Cc2cccc(OCc3nc(-c4ccc(N5CCOCC5)cc4)oc3C)c2)cc1 |
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| InChI | InChI=1S/C32H33N3O7/c1-22-6-12-27(13-7-22)42-32(38)35(20-30(36)37)19-24-4-3-5-28(18-24)40-21-29-23(2)41-31(33-29)25-8-10-26(11-9-25)34-14-16-39-17-15-34/h3-13,18H,14-17,19-21H2,1-2H3,(H,36,37) |
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| InChIKey | YOQQPFKATOJNLP-UHFFFAOYSA-N |
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| XLogP | 5.46 |
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| TPSA | 114.57 Ų |
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| H-Bond Donors | 1 |
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| H-Bond Acceptors | 8 |
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| Rotatable Bonds | 10 |
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| Heavy Atoms | 42 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 571.63 |
| LogP ≤ 5 | 5.46 |
| H-Bond Donors ≤ 5 | 1 |
| H-Bond Acceptors ≤ 10 | 8 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'anil_di_alk_G(9)', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of 2-[[3-[[5-methyl-2-(4-morpholin-4-ylphenyl)-1,3-oxazol-4-yl]methoxy]phenyl]methyl-(4-methylphenoxy)carbonylamino]acetic acid?
The IUPAC name of 2-[[3-[[5-methyl-2-(4-morpholin-4-ylphenyl)-1,3-oxazol-4-yl]methoxy]phenyl]methyl-(4-methylphenoxy)carbonylamino]acetic acid (CID 46198219) is 2-[[3-[[5-methyl-2-(4-morpholin-4-ylphenyl)-1,3-oxazol-4-yl]methoxy]phenyl]methyl-(4-methylphenoxy)carbonylamino]acetic acid.
What is the SMILES notation for 2-[[3-[[5-methyl-2-(4-morpholin-4-ylphenyl)-1,3-oxazol-4-yl]methoxy]phenyl]methyl-(4-methylphenoxy)carbonylamino]acetic acid?
The canonical SMILES for 2-[[3-[[5-methyl-2-(4-morpholin-4-ylphenyl)-1,3-oxazol-4-yl]methoxy]phenyl]methyl-(4-methylphenoxy)carbonylamino]acetic acid is Cc1ccc(OC(=O)N(CC(=O)O)Cc2cccc(OCc3nc(-c4ccc(N5CCOCC5)cc4)oc3C)c2)cc1.
What is the InChIKey of 2-[[3-[[5-methyl-2-(4-morpholin-4-ylphenyl)-1,3-oxazol-4-yl]methoxy]phenyl]methyl-(4-methylphenoxy)carbonylamino]acetic acid?
The InChIKey is YOQQPFKATOJNLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H33N3O7/c1-22-6-12-27(13-7-22)42-32(38)35(20-30(36)37)19-24-4-3-5-28(18-24)40-21-29-23(2)41-31(33-29)25-8-10-26(11-9-25)34-14-16-39-17-15-34/h3-13,18H,14-17,19-21H2,1-2H3,(H,36,37).
What are the key properties of 2-[[3-[[5-methyl-2-(4-morpholin-4-ylphenyl)-1,3-oxazol-4-yl]methoxy]phenyl]methyl-(4-methylphenoxy)carbonylamino]acetic acid?
2-[[3-[[5-methyl-2-(4-morpholin-4-ylphenyl)-1,3-oxazol-4-yl]methoxy]phenyl]methyl-(4-methylphenoxy)carbonylamino]acetic acid has a molecular weight of 571.63 g/mol, XLogP of 5.46, 10 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-[[5-methyl-2-(4-morpholin-4-ylphenyl)-1,3-oxazol-4-yl]methoxy]phenyl]methyl-(4-methylphenoxy)carbonylamino]acetic acid is sourced from PubChem (CID 46198219), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).