About tert-butyl (2S)-2-[[(4R)-3-(4-fluorophenyl)sulfonyl-1,3-thiazolidine-4-carbonyl]amino]-3-(4-hydroxyphenyl)propanoate
tert-butyl (2S)-2-[[(4R)-3-(4-fluorophenyl)sulfonyl-1,3-thiazolidine-4-carbonyl]amino]-3-(4-hydroxyphenyl)propanoate (PubChem CID 141006126) has the molecular formula C23H27FN2O6S2
and a molecular weight of 510.61 g/mol. Its IUPAC name is tert-butyl (2S)-2-[[(4R)-3-(4-fluorophenyl)sulfonyl-1,3-thiazolidine-4-carbonyl]amino]-3-(4-hydroxyphenyl)propanoate.
Molecular Properties
| Compound Name | tert-butyl (2S)-2-[[(4R)-3-(4-fluorophenyl)sulfonyl-1,3-thiazolidine-4-carbonyl]amino]-3-(4-hydroxyphenyl)propanoate |
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| PubChem CID | 141006126 |
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| Molecular Formula | C23H27FN2O6S2 |
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| Molecular Weight | 510.61 g/mol |
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| Exact Mass | 510.13 |
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| IUPAC Name | tert-butyl (2S)-2-[[(4R)-3-(4-fluorophenyl)sulfonyl-1,3-thiazolidine-4-carbonyl]amino]-3-(4-hydroxyphenyl)propanoate |
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| SMILES | CC(C)(C)OC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@@H]1CSCN1S(=O)(=O)c1ccc(F)cc1 |
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| InChI | InChI=1S/C23H27FN2O6S2/c1-23(2,3)32-22(29)19(12-15-4-8-17(27)9-5-15)25-21(28)20-13-33-14-26(20)34(30,31)18-10-6-16(24)7-11-18/h4-11,19-20,27H,12-14H2,1-3H3,(H,25,28)/t19-,20-/m0/s1 |
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| InChIKey | RYFIDBAGQCACGX-PMACEKPBSA-N |
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| XLogP | 2.66 |
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| TPSA | 113.01 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 7 |
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| Rotatable Bonds | 7 |
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| Heavy Atoms | 34 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 510.61 |
| LogP ≤ 5 | 2.66 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 7 |
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Frequently Asked Questions
What is the IUPAC name of tert-butyl (2S)-2-[[(4R)-3-(4-fluorophenyl)sulfonyl-1,3-thiazolidine-4-carbonyl]amino]-3-(4-hydroxyphenyl)propanoate?
The IUPAC name of tert-butyl (2S)-2-[[(4R)-3-(4-fluorophenyl)sulfonyl-1,3-thiazolidine-4-carbonyl]amino]-3-(4-hydroxyphenyl)propanoate (CID 141006126) is tert-butyl (2S)-2-[[(4R)-3-(4-fluorophenyl)sulfonyl-1,3-thiazolidine-4-carbonyl]amino]-3-(4-hydroxyphenyl)propanoate.
What is the SMILES notation for tert-butyl (2S)-2-[[(4R)-3-(4-fluorophenyl)sulfonyl-1,3-thiazolidine-4-carbonyl]amino]-3-(4-hydroxyphenyl)propanoate?
The canonical SMILES for tert-butyl (2S)-2-[[(4R)-3-(4-fluorophenyl)sulfonyl-1,3-thiazolidine-4-carbonyl]amino]-3-(4-hydroxyphenyl)propanoate is CC(C)(C)OC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@@H]1CSCN1S(=O)(=O)c1ccc(F)cc1.
What is the InChIKey of tert-butyl (2S)-2-[[(4R)-3-(4-fluorophenyl)sulfonyl-1,3-thiazolidine-4-carbonyl]amino]-3-(4-hydroxyphenyl)propanoate?
The InChIKey is RYFIDBAGQCACGX-PMACEKPBSA-N. The full InChI is InChI=1S/C23H27FN2O6S2/c1-23(2,3)32-22(29)19(12-15-4-8-17(27)9-5-15)25-21(28)20-13-33-14-26(20)34(30,31)18-10-6-16(24)7-11-18/h4-11,19-20,27H,12-14H2,1-3H3,(H,25,28)/t19-,20-/m0/s1.
What are the key properties of tert-butyl (2S)-2-[[(4R)-3-(4-fluorophenyl)sulfonyl-1,3-thiazolidine-4-carbonyl]amino]-3-(4-hydroxyphenyl)propanoate?
tert-butyl (2S)-2-[[(4R)-3-(4-fluorophenyl)sulfonyl-1,3-thiazolidine-4-carbonyl]amino]-3-(4-hydroxyphenyl)propanoate has a molecular weight of 510.61 g/mol, XLogP of 2.66, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S)-2-[[(4R)-3-(4-fluorophenyl)sulfonyl-1,3-thiazolidine-4-carbonyl]amino]-3-(4-hydroxyphenyl)propanoate is sourced from PubChem (CID 141006126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).