About (2R)-2-[(4-but-2-ynoxyphenyl)sulfonylamino]-3-[1-[(4-prop-2-enoxyphenyl)methyl]indol-3-yl]propanoic acid
(2R)-2-[(4-but-2-ynoxyphenyl)sulfonylamino]-3-[1-[(4-prop-2-enoxyphenyl)methyl]indol-3-yl]propanoic acid (PubChem CID 44592563) has the molecular formula C31H30N2O6S
and a molecular weight of 558.66 g/mol. Its IUPAC name is (2R)-2-[(4-but-2-ynoxyphenyl)sulfonylamino]-3-[1-[(4-prop-2-enoxyphenyl)methyl]indol-3-yl]propanoic acid.
Molecular Properties
| Compound Name | (2R)-2-[(4-but-2-ynoxyphenyl)sulfonylamino]-3-[1-[(4-prop-2-enoxyphenyl)methyl]indol-3-yl]propanoic acid |
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| PubChem CID | 44592563 |
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| Molecular Formula | C31H30N2O6S |
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| Molecular Weight | 558.66 g/mol |
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| Exact Mass | 558.18 |
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| IUPAC Name | (2R)-2-[(4-but-2-ynoxyphenyl)sulfonylamino]-3-[1-[(4-prop-2-enoxyphenyl)methyl]indol-3-yl]propanoic acid |
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| SMILES | C=CCOc1ccc(Cn2cc(C[C@@H](NS(=O)(=O)c3ccc(OCC#CC)cc3)C(=O)O)c3ccccc32)cc1 |
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| InChI | InChI=1S/C31H30N2O6S/c1-3-5-19-39-26-14-16-27(17-15-26)40(36,37)32-29(31(34)35)20-24-22-33(30-9-7-6-8-28(24)30)21-23-10-12-25(13-11-23)38-18-4-2/h4,6-17,22,29,32H,2,18-21H2,1H3,(H,34,35)/t29-/m1/s1 |
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| InChIKey | WJTLWRHMCRMRAJ-GDLZYMKVSA-N |
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| XLogP | 4.63 |
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| TPSA | 106.86 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 6 |
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| Rotatable Bonds | 13 |
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| Heavy Atoms | 40 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 558.66 |
| LogP ≤ 5 | 4.63 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 6 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of (2R)-2-[(4-but-2-ynoxyphenyl)sulfonylamino]-3-[1-[(4-prop-2-enoxyphenyl)methyl]indol-3-yl]propanoic acid?
The IUPAC name of (2R)-2-[(4-but-2-ynoxyphenyl)sulfonylamino]-3-[1-[(4-prop-2-enoxyphenyl)methyl]indol-3-yl]propanoic acid (CID 44592563) is (2R)-2-[(4-but-2-ynoxyphenyl)sulfonylamino]-3-[1-[(4-prop-2-enoxyphenyl)methyl]indol-3-yl]propanoic acid.
What is the SMILES notation for (2R)-2-[(4-but-2-ynoxyphenyl)sulfonylamino]-3-[1-[(4-prop-2-enoxyphenyl)methyl]indol-3-yl]propanoic acid?
The canonical SMILES for (2R)-2-[(4-but-2-ynoxyphenyl)sulfonylamino]-3-[1-[(4-prop-2-enoxyphenyl)methyl]indol-3-yl]propanoic acid is C=CCOc1ccc(Cn2cc(C[C@@H](NS(=O)(=O)c3ccc(OCC#CC)cc3)C(=O)O)c3ccccc32)cc1.
What is the InChIKey of (2R)-2-[(4-but-2-ynoxyphenyl)sulfonylamino]-3-[1-[(4-prop-2-enoxyphenyl)methyl]indol-3-yl]propanoic acid?
The InChIKey is WJTLWRHMCRMRAJ-GDLZYMKVSA-N. The full InChI is InChI=1S/C31H30N2O6S/c1-3-5-19-39-26-14-16-27(17-15-26)40(36,37)32-29(31(34)35)20-24-22-33(30-9-7-6-8-28(24)30)21-23-10-12-25(13-11-23)38-18-4-2/h4,6-17,22,29,32H,2,18-21H2,1H3,(H,34,35)/t29-/m1/s1.
What are the key properties of (2R)-2-[(4-but-2-ynoxyphenyl)sulfonylamino]-3-[1-[(4-prop-2-enoxyphenyl)methyl]indol-3-yl]propanoic acid?
(2R)-2-[(4-but-2-ynoxyphenyl)sulfonylamino]-3-[1-[(4-prop-2-enoxyphenyl)methyl]indol-3-yl]propanoic acid has a molecular weight of 558.66 g/mol, XLogP of 4.63, 13 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[(4-but-2-ynoxyphenyl)sulfonylamino]-3-[1-[(4-prop-2-enoxyphenyl)methyl]indol-3-yl]propanoic acid is sourced from PubChem (CID 44592563), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).