About (3S)-3-[4-(2-fluoroethoxy)phenyl]-3-[[(3R)-1-(3-piperidin-4-ylpropanoyl)piperidine-3-carbonyl]amino]propanoic acid
(3S)-3-[4-(2-fluoroethoxy)phenyl]-3-[[(3R)-1-(3-piperidin-4-ylpropanoyl)piperidine-3-carbonyl]amino]propanoic acid (PubChem CID 71609418) has the molecular formula C25H36FN3O5
and a molecular weight of 477.58 g/mol. Its IUPAC name is (3S)-3-[4-(2-fluoroethoxy)phenyl]-3-[[(3R)-1-(3-piperidin-4-ylpropanoyl)piperidine-3-carbonyl]amino]propanoic acid.
Molecular Properties
| Compound Name | (3S)-3-[4-(2-fluoroethoxy)phenyl]-3-[[(3R)-1-(3-piperidin-4-ylpropanoyl)piperidine-3-carbonyl]amino]propanoic acid |
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| PubChem CID | 71609418 |
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| Molecular Formula | C25H36FN3O5 |
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| Molecular Weight | 477.58 g/mol |
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| Exact Mass | 477.26 |
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| IUPAC Name | (3S)-3-[4-(2-fluoroethoxy)phenyl]-3-[[(3R)-1-(3-piperidin-4-ylpropanoyl)piperidine-3-carbonyl]amino]propanoic acid |
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| SMILES | O=C(O)C[C@H](NC(=O)[C@@H]1CCCN(C(=O)CCC2CCNCC2)C1)c1ccc(OCCF)cc1 |
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| InChI | InChI=1S/C25H36FN3O5/c26-11-15-34-21-6-4-19(5-7-21)22(16-24(31)32)28-25(33)20-2-1-14-29(17-20)23(30)8-3-18-9-12-27-13-10-18/h4-7,18,20,22,27H,1-3,8-17H2,(H,28,33)(H,31,32)/t20-,22+/m1/s1 |
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| InChIKey | VSUWKLBWQGLQNM-IRLDBZIGSA-N |
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| XLogP | 2.69 |
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| TPSA | 107.97 Ų |
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| H-Bond Donors | 3 |
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| H-Bond Acceptors | 5 |
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| Rotatable Bonds | 11 |
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| Heavy Atoms | 34 |
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| Complexity | — |
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Lipinski Rule of Five
Passes Rule of Five
| Rule | Value |
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| MW ≤ 500 | 477.58 |
| LogP ≤ 5 | 2.69 |
| H-Bond Donors ≤ 5 | 3 |
| H-Bond Acceptors ≤ 10 | 5 |
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Frequently Asked Questions
What is the IUPAC name of (3S)-3-[4-(2-fluoroethoxy)phenyl]-3-[[(3R)-1-(3-piperidin-4-ylpropanoyl)piperidine-3-carbonyl]amino]propanoic acid?
The IUPAC name of (3S)-3-[4-(2-fluoroethoxy)phenyl]-3-[[(3R)-1-(3-piperidin-4-ylpropanoyl)piperidine-3-carbonyl]amino]propanoic acid (CID 71609418) is (3S)-3-[4-(2-fluoroethoxy)phenyl]-3-[[(3R)-1-(3-piperidin-4-ylpropanoyl)piperidine-3-carbonyl]amino]propanoic acid.
What is the SMILES notation for (3S)-3-[4-(2-fluoroethoxy)phenyl]-3-[[(3R)-1-(3-piperidin-4-ylpropanoyl)piperidine-3-carbonyl]amino]propanoic acid?
The canonical SMILES for (3S)-3-[4-(2-fluoroethoxy)phenyl]-3-[[(3R)-1-(3-piperidin-4-ylpropanoyl)piperidine-3-carbonyl]amino]propanoic acid is O=C(O)C[C@H](NC(=O)[C@@H]1CCCN(C(=O)CCC2CCNCC2)C1)c1ccc(OCCF)cc1.
What is the InChIKey of (3S)-3-[4-(2-fluoroethoxy)phenyl]-3-[[(3R)-1-(3-piperidin-4-ylpropanoyl)piperidine-3-carbonyl]amino]propanoic acid?
The InChIKey is VSUWKLBWQGLQNM-IRLDBZIGSA-N. The full InChI is InChI=1S/C25H36FN3O5/c26-11-15-34-21-6-4-19(5-7-21)22(16-24(31)32)28-25(33)20-2-1-14-29(17-20)23(30)8-3-18-9-12-27-13-10-18/h4-7,18,20,22,27H,1-3,8-17H2,(H,28,33)(H,31,32)/t20-,22+/m1/s1.
What are the key properties of (3S)-3-[4-(2-fluoroethoxy)phenyl]-3-[[(3R)-1-(3-piperidin-4-ylpropanoyl)piperidine-3-carbonyl]amino]propanoic acid?
(3S)-3-[4-(2-fluoroethoxy)phenyl]-3-[[(3R)-1-(3-piperidin-4-ylpropanoyl)piperidine-3-carbonyl]amino]propanoic acid has a molecular weight of 477.58 g/mol, XLogP of 2.69, 11 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-[4-(2-fluoroethoxy)phenyl]-3-[[(3R)-1-(3-piperidin-4-ylpropanoyl)piperidine-3-carbonyl]amino]propanoic acid is sourced from PubChem (CID 71609418), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).