About (2S)-2-[(4-morpholin-4-ylphenyl)methyl-[3-[6-(trifluoromethyl)-3-pyridinyl]prop-2-enoyl]amino]-3-phenylpropanoic acid
(2S)-2-[(4-morpholin-4-ylphenyl)methyl-[3-[6-(trifluoromethyl)-3-pyridinyl]prop-2-enoyl]amino]-3-phenylpropanoic acid (PubChem CID 67369484) has the molecular formula C29H28F3N3O4
and a molecular weight of 539.55 g/mol. Its IUPAC name is (2S)-2-[(4-morpholin-4-ylphenyl)methyl-[3-[6-(trifluoromethyl)-3-pyridinyl]prop-2-enoyl]amino]-3-phenylpropanoic acid.
Molecular Properties
| Compound Name | (2S)-2-[(4-morpholin-4-ylphenyl)methyl-[3-[6-(trifluoromethyl)-3-pyridinyl]prop-2-enoyl]amino]-3-phenylpropanoic acid |
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| PubChem CID | 67369484 |
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| Molecular Formula | C29H28F3N3O4 |
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| Molecular Weight | 539.55 g/mol |
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| Exact Mass | 539.20 |
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| IUPAC Name | (2S)-2-[(4-morpholin-4-ylphenyl)methyl-[3-[6-(trifluoromethyl)-3-pyridinyl]prop-2-enoyl]amino]-3-phenylpropanoic acid |
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| SMILES | O=C(O)[C@H](Cc1ccccc1)N(Cc1ccc(N2CCOCC2)cc1)C(=O)C=Cc1ccc(C(F)(F)F)nc1 |
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| InChI | InChI=1S/C29H28F3N3O4/c30-29(31,32)26-12-8-22(19-33-26)9-13-27(36)35(25(28(37)38)18-21-4-2-1-3-5-21)20-23-6-10-24(11-7-23)34-14-16-39-17-15-34/h1-13,19,25H,14-18,20H2,(H,37,38)/t25-/m0/s1 |
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| InChIKey | IHWZPJXXOSNCPY-VWLOTQADSA-N |
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| XLogP | 4.67 |
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| TPSA | 82.97 Ų |
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| H-Bond Donors | 1 |
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| H-Bond Acceptors | 5 |
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| Rotatable Bonds | 9 |
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| Heavy Atoms | 39 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 539.55 |
| LogP ≤ 5 | 4.67 |
| H-Bond Donors ≤ 5 | 1 |
| H-Bond Acceptors ≤ 10 | 5 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'anil_di_alk_D(198)', 'substructure': 'N/A'}, {'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of (2S)-2-[(4-morpholin-4-ylphenyl)methyl-[3-[6-(trifluoromethyl)-3-pyridinyl]prop-2-enoyl]amino]-3-phenylpropanoic acid?
The IUPAC name of (2S)-2-[(4-morpholin-4-ylphenyl)methyl-[3-[6-(trifluoromethyl)-3-pyridinyl]prop-2-enoyl]amino]-3-phenylpropanoic acid (CID 67369484) is (2S)-2-[(4-morpholin-4-ylphenyl)methyl-[3-[6-(trifluoromethyl)-3-pyridinyl]prop-2-enoyl]amino]-3-phenylpropanoic acid.
What is the SMILES notation for (2S)-2-[(4-morpholin-4-ylphenyl)methyl-[3-[6-(trifluoromethyl)-3-pyridinyl]prop-2-enoyl]amino]-3-phenylpropanoic acid?
The canonical SMILES for (2S)-2-[(4-morpholin-4-ylphenyl)methyl-[3-[6-(trifluoromethyl)-3-pyridinyl]prop-2-enoyl]amino]-3-phenylpropanoic acid is O=C(O)[C@H](Cc1ccccc1)N(Cc1ccc(N2CCOCC2)cc1)C(=O)C=Cc1ccc(C(F)(F)F)nc1.
What is the InChIKey of (2S)-2-[(4-morpholin-4-ylphenyl)methyl-[3-[6-(trifluoromethyl)-3-pyridinyl]prop-2-enoyl]amino]-3-phenylpropanoic acid?
The InChIKey is IHWZPJXXOSNCPY-VWLOTQADSA-N. The full InChI is InChI=1S/C29H28F3N3O4/c30-29(31,32)26-12-8-22(19-33-26)9-13-27(36)35(25(28(37)38)18-21-4-2-1-3-5-21)20-23-6-10-24(11-7-23)34-14-16-39-17-15-34/h1-13,19,25H,14-18,20H2,(H,37,38)/t25-/m0/s1.
What are the key properties of (2S)-2-[(4-morpholin-4-ylphenyl)methyl-[3-[6-(trifluoromethyl)-3-pyridinyl]prop-2-enoyl]amino]-3-phenylpropanoic acid?
(2S)-2-[(4-morpholin-4-ylphenyl)methyl-[3-[6-(trifluoromethyl)-3-pyridinyl]prop-2-enoyl]amino]-3-phenylpropanoic acid has a molecular weight of 539.55 g/mol, XLogP of 4.67, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(4-morpholin-4-ylphenyl)methyl-[3-[6-(trifluoromethyl)-3-pyridinyl]prop-2-enoyl]amino]-3-phenylpropanoic acid is sourced from PubChem (CID 67369484), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).