About (2S)-3-phenyl-2-[[3-(5-pyridin-2-ylthiophen-2-yl)sulfonyl-1,3-thiazolidine-2-carbonyl]amino]propanoic acid
(2S)-3-phenyl-2-[[3-(5-pyridin-2-ylthiophen-2-yl)sulfonyl-1,3-thiazolidine-2-carbonyl]amino]propanoic acid (PubChem CID 57485932) has the molecular formula C22H21N3O5S3
and a molecular weight of 503.63 g/mol. Its IUPAC name is (2S)-3-phenyl-2-[[3-(5-pyridin-2-ylthiophen-2-yl)sulfonyl-1,3-thiazolidine-2-carbonyl]amino]propanoic acid.
Molecular Properties
| Compound Name | (2S)-3-phenyl-2-[[3-(5-pyridin-2-ylthiophen-2-yl)sulfonyl-1,3-thiazolidine-2-carbonyl]amino]propanoic acid |
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| PubChem CID | 57485932 |
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| Molecular Formula | C22H21N3O5S3 |
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| Molecular Weight | 503.63 g/mol |
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| Exact Mass | 503.06 |
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| IUPAC Name | (2S)-3-phenyl-2-[[3-(5-pyridin-2-ylthiophen-2-yl)sulfonyl-1,3-thiazolidine-2-carbonyl]amino]propanoic acid |
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| SMILES | O=C(N[C@@H](Cc1ccccc1)C(=O)O)C1SCCN1S(=O)(=O)c1ccc(-c2ccccn2)s1 |
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| InChI | InChI=1S/C22H21N3O5S3/c26-20(24-17(22(27)28)14-15-6-2-1-3-7-15)21-25(12-13-31-21)33(29,30)19-10-9-18(32-19)16-8-4-5-11-23-16/h1-11,17,21H,12-14H2,(H,24,26)(H,27,28)/t17-,21?/m0/s1 |
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| InChIKey | KABQYCGEOUKVSE-PBVYKCSPSA-N |
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| XLogP | 2.69 |
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| TPSA | 116.67 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 7 |
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| Rotatable Bonds | 8 |
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| Heavy Atoms | 33 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 503.63 |
| LogP ≤ 5 | 2.69 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 7 |
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Frequently Asked Questions
What is the IUPAC name of (2S)-3-phenyl-2-[[3-(5-pyridin-2-ylthiophen-2-yl)sulfonyl-1,3-thiazolidine-2-carbonyl]amino]propanoic acid?
The IUPAC name of (2S)-3-phenyl-2-[[3-(5-pyridin-2-ylthiophen-2-yl)sulfonyl-1,3-thiazolidine-2-carbonyl]amino]propanoic acid (CID 57485932) is (2S)-3-phenyl-2-[[3-(5-pyridin-2-ylthiophen-2-yl)sulfonyl-1,3-thiazolidine-2-carbonyl]amino]propanoic acid.
What is the SMILES notation for (2S)-3-phenyl-2-[[3-(5-pyridin-2-ylthiophen-2-yl)sulfonyl-1,3-thiazolidine-2-carbonyl]amino]propanoic acid?
The canonical SMILES for (2S)-3-phenyl-2-[[3-(5-pyridin-2-ylthiophen-2-yl)sulfonyl-1,3-thiazolidine-2-carbonyl]amino]propanoic acid is O=C(N[C@@H](Cc1ccccc1)C(=O)O)C1SCCN1S(=O)(=O)c1ccc(-c2ccccn2)s1.
What is the InChIKey of (2S)-3-phenyl-2-[[3-(5-pyridin-2-ylthiophen-2-yl)sulfonyl-1,3-thiazolidine-2-carbonyl]amino]propanoic acid?
The InChIKey is KABQYCGEOUKVSE-PBVYKCSPSA-N. The full InChI is InChI=1S/C22H21N3O5S3/c26-20(24-17(22(27)28)14-15-6-2-1-3-7-15)21-25(12-13-31-21)33(29,30)19-10-9-18(32-19)16-8-4-5-11-23-16/h1-11,17,21H,12-14H2,(H,24,26)(H,27,28)/t17-,21?/m0/s1.
What are the key properties of (2S)-3-phenyl-2-[[3-(5-pyridin-2-ylthiophen-2-yl)sulfonyl-1,3-thiazolidine-2-carbonyl]amino]propanoic acid?
(2S)-3-phenyl-2-[[3-(5-pyridin-2-ylthiophen-2-yl)sulfonyl-1,3-thiazolidine-2-carbonyl]amino]propanoic acid has a molecular weight of 503.63 g/mol, XLogP of 2.69, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-phenyl-2-[[3-(5-pyridin-2-ylthiophen-2-yl)sulfonyl-1,3-thiazolidine-2-carbonyl]amino]propanoic acid is sourced from PubChem (CID 57485932), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).