About (2S)-2-[(1S)-2-(2-bromo-1,3-thiazol-5-yl)-1-[1-(2-trimethylsilylethoxymethyl)tetrazol-5-yl]ethyl]pentanoic acid
(2S)-2-[(1S)-2-(2-bromo-1,3-thiazol-5-yl)-1-[1-(2-trimethylsilylethoxymethyl)tetrazol-5-yl]ethyl]pentanoic acid (PubChem CID 140792510) has the molecular formula C17H28BrN5O3SSi
and a molecular weight of 490.50 g/mol. Its IUPAC name is (2S)-2-[(1S)-2-(2-bromo-1,3-thiazol-5-yl)-1-[1-(2-trimethylsilylethoxymethyl)tetrazol-5-yl]ethyl]pentanoic acid.
Molecular Properties
| Compound Name | (2S)-2-[(1S)-2-(2-bromo-1,3-thiazol-5-yl)-1-[1-(2-trimethylsilylethoxymethyl)tetrazol-5-yl]ethyl]pentanoic acid |
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| PubChem CID | 140792510 |
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| Molecular Formula | C17H28BrN5O3SSi |
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| Molecular Weight | 490.50 g/mol |
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| Exact Mass | 489.09 |
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| IUPAC Name | (2S)-2-[(1S)-2-(2-bromo-1,3-thiazol-5-yl)-1-[1-(2-trimethylsilylethoxymethyl)tetrazol-5-yl]ethyl]pentanoic acid |
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| SMILES | CCC[C@H](C(=O)O)[C@H](Cc1cnc(Br)s1)c1nnnn1COCC[Si](C)(C)C |
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| InChI | InChI=1S/C17H28BrN5O3SSi/c1-5-6-13(16(24)25)14(9-12-10-19-17(18)27-12)15-20-21-22-23(15)11-26-7-8-28(2,3)4/h10,13-14H,5-9,11H2,1-4H3,(H,24,25)/t13-,14-/m0/s1 |
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| InChIKey | NCDOTZQGHFBXHI-KBPBESRZSA-N |
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| XLogP | 4.03 |
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| TPSA | 103.02 Ų |
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| H-Bond Donors | 1 |
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| H-Bond Acceptors | 8 |
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| Rotatable Bonds | 12 |
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| Heavy Atoms | 28 |
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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 | 490.50 |
| LogP ≤ 5 | 4.03 |
| H-Bond Donors ≤ 5 | 1 |
| H-Bond Acceptors ≤ 10 | 8 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of (2S)-2-[(1S)-2-(2-bromo-1,3-thiazol-5-yl)-1-[1-(2-trimethylsilylethoxymethyl)tetrazol-5-yl]ethyl]pentanoic acid?
The IUPAC name of (2S)-2-[(1S)-2-(2-bromo-1,3-thiazol-5-yl)-1-[1-(2-trimethylsilylethoxymethyl)tetrazol-5-yl]ethyl]pentanoic acid (CID 140792510) is (2S)-2-[(1S)-2-(2-bromo-1,3-thiazol-5-yl)-1-[1-(2-trimethylsilylethoxymethyl)tetrazol-5-yl]ethyl]pentanoic acid.
What is the SMILES notation for (2S)-2-[(1S)-2-(2-bromo-1,3-thiazol-5-yl)-1-[1-(2-trimethylsilylethoxymethyl)tetrazol-5-yl]ethyl]pentanoic acid?
The canonical SMILES for (2S)-2-[(1S)-2-(2-bromo-1,3-thiazol-5-yl)-1-[1-(2-trimethylsilylethoxymethyl)tetrazol-5-yl]ethyl]pentanoic acid is CCC[C@H](C(=O)O)[C@H](Cc1cnc(Br)s1)c1nnnn1COCC[Si](C)(C)C.
What is the InChIKey of (2S)-2-[(1S)-2-(2-bromo-1,3-thiazol-5-yl)-1-[1-(2-trimethylsilylethoxymethyl)tetrazol-5-yl]ethyl]pentanoic acid?
The InChIKey is NCDOTZQGHFBXHI-KBPBESRZSA-N. The full InChI is InChI=1S/C17H28BrN5O3SSi/c1-5-6-13(16(24)25)14(9-12-10-19-17(18)27-12)15-20-21-22-23(15)11-26-7-8-28(2,3)4/h10,13-14H,5-9,11H2,1-4H3,(H,24,25)/t13-,14-/m0/s1.
What are the key properties of (2S)-2-[(1S)-2-(2-bromo-1,3-thiazol-5-yl)-1-[1-(2-trimethylsilylethoxymethyl)tetrazol-5-yl]ethyl]pentanoic acid?
(2S)-2-[(1S)-2-(2-bromo-1,3-thiazol-5-yl)-1-[1-(2-trimethylsilylethoxymethyl)tetrazol-5-yl]ethyl]pentanoic acid has a molecular weight of 490.50 g/mol, XLogP of 4.03, 12 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(1S)-2-(2-bromo-1,3-thiazol-5-yl)-1-[1-(2-trimethylsilylethoxymethyl)tetrazol-5-yl]ethyl]pentanoic acid is sourced from PubChem (CID 140792510), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).