About (2S)-2-[[(3S)-2-(benzenesulfonyl)-2-azabicyclo[2.2.2]octane-3-carbonyl]amino]-3-[4-(dimethylcarbamoyloxy)phenyl]propanoic acid
(2S)-2-[[(3S)-2-(benzenesulfonyl)-2-azabicyclo[2.2.2]octane-3-carbonyl]amino]-3-[4-(dimethylcarbamoyloxy)phenyl]propanoic acid (PubChem CID 10143148) has the molecular formula C26H31N3O7S
and a molecular weight of 529.62 g/mol. Its IUPAC name is (2S)-2-[[(3S)-2-(benzenesulfonyl)-2-azabicyclo[2.2.2]octane-3-carbonyl]amino]-3-[4-(dimethylcarbamoyloxy)phenyl]propanoic acid.
Molecular Properties
| Compound Name | (2S)-2-[[(3S)-2-(benzenesulfonyl)-2-azabicyclo[2.2.2]octane-3-carbonyl]amino]-3-[4-(dimethylcarbamoyloxy)phenyl]propanoic acid |
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| PubChem CID | 10143148 |
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| Molecular Formula | C26H31N3O7S |
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| Molecular Weight | 529.62 g/mol |
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| Exact Mass | 529.19 |
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| IUPAC Name | (2S)-2-[[(3S)-2-(benzenesulfonyl)-2-azabicyclo[2.2.2]octane-3-carbonyl]amino]-3-[4-(dimethylcarbamoyloxy)phenyl]propanoic acid |
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| SMILES | CN(C)C(=O)Oc1ccc(C[C@H](NC(=O)[C@@H]2C3CCC(CC3)N2S(=O)(=O)c2ccccc2)C(=O)O)cc1 |
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| InChI | InChI=1S/C26H31N3O7S/c1-28(2)26(33)36-20-14-8-17(9-15-20)16-22(25(31)32)27-24(30)23-18-10-12-19(13-11-18)29(23)37(34,35)21-6-4-3-5-7-21/h3-9,14-15,18-19,22-23H,10-13,16H2,1-2H3,(H,27,30)(H,31,32)/t18?,19?,22-,23-/m0/s1 |
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| InChIKey | UAZFWDIWFPZQGH-SAVSZJDKSA-N |
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| XLogP | 2.49 |
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| TPSA | 133.32 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 6 |
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| Rotatable Bonds | 8 |
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| Heavy Atoms | 37 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
|---|
| MW ≤ 500 | 529.62 |
| LogP ≤ 5 | 2.49 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 6 |
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Frequently Asked Questions
What is the IUPAC name of (2S)-2-[[(3S)-2-(benzenesulfonyl)-2-azabicyclo[2.2.2]octane-3-carbonyl]amino]-3-[4-(dimethylcarbamoyloxy)phenyl]propanoic acid?
The IUPAC name of (2S)-2-[[(3S)-2-(benzenesulfonyl)-2-azabicyclo[2.2.2]octane-3-carbonyl]amino]-3-[4-(dimethylcarbamoyloxy)phenyl]propanoic acid (CID 10143148) is (2S)-2-[[(3S)-2-(benzenesulfonyl)-2-azabicyclo[2.2.2]octane-3-carbonyl]amino]-3-[4-(dimethylcarbamoyloxy)phenyl]propanoic acid.
What is the SMILES notation for (2S)-2-[[(3S)-2-(benzenesulfonyl)-2-azabicyclo[2.2.2]octane-3-carbonyl]amino]-3-[4-(dimethylcarbamoyloxy)phenyl]propanoic acid?
The canonical SMILES for (2S)-2-[[(3S)-2-(benzenesulfonyl)-2-azabicyclo[2.2.2]octane-3-carbonyl]amino]-3-[4-(dimethylcarbamoyloxy)phenyl]propanoic acid is CN(C)C(=O)Oc1ccc(C[C@H](NC(=O)[C@@H]2C3CCC(CC3)N2S(=O)(=O)c2ccccc2)C(=O)O)cc1.
What is the InChIKey of (2S)-2-[[(3S)-2-(benzenesulfonyl)-2-azabicyclo[2.2.2]octane-3-carbonyl]amino]-3-[4-(dimethylcarbamoyloxy)phenyl]propanoic acid?
The InChIKey is UAZFWDIWFPZQGH-SAVSZJDKSA-N. The full InChI is InChI=1S/C26H31N3O7S/c1-28(2)26(33)36-20-14-8-17(9-15-20)16-22(25(31)32)27-24(30)23-18-10-12-19(13-11-18)29(23)37(34,35)21-6-4-3-5-7-21/h3-9,14-15,18-19,22-23H,10-13,16H2,1-2H3,(H,27,30)(H,31,32)/t18?,19?,22-,23-/m0/s1.
What are the key properties of (2S)-2-[[(3S)-2-(benzenesulfonyl)-2-azabicyclo[2.2.2]octane-3-carbonyl]amino]-3-[4-(dimethylcarbamoyloxy)phenyl]propanoic acid?
(2S)-2-[[(3S)-2-(benzenesulfonyl)-2-azabicyclo[2.2.2]octane-3-carbonyl]amino]-3-[4-(dimethylcarbamoyloxy)phenyl]propanoic acid has a molecular weight of 529.62 g/mol, XLogP of 2.49, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[(3S)-2-(benzenesulfonyl)-2-azabicyclo[2.2.2]octane-3-carbonyl]amino]-3-[4-(dimethylcarbamoyloxy)phenyl]propanoic acid is sourced from PubChem (CID 10143148), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).