About (2S)-3-amino-2-[[(2S)-2-[[(2S)-2-amino-2-fluoro-3-sulfanylpropyl]amino]-2-fluoro-3-sulfanylpropyl]amino]-2-fluoropropane-1-thiol
(2S)-3-amino-2-[[(2S)-2-[[(2S)-2-amino-2-fluoro-3-sulfanylpropyl]amino]-2-fluoro-3-sulfanylpropyl]amino]-2-fluoropropane-1-thiol (PubChem CID 134314037) has the molecular formula C9H21F3N4S3
and a molecular weight of 338.49 g/mol. Its IUPAC name is (2S)-3-amino-2-[[(2S)-2-[[(2S)-2-amino-2-fluoro-3-sulfanylpropyl]amino]-2-fluoro-3-sulfanylpropyl]amino]-2-fluoropropane-1-thiol.
Molecular Properties
| Compound Name | (2S)-3-amino-2-[[(2S)-2-[[(2S)-2-amino-2-fluoro-3-sulfanylpropyl]amino]-2-fluoro-3-sulfanylpropyl]amino]-2-fluoropropane-1-thiol |
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| PubChem CID | 134314037 |
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| Molecular Formula | C9H21F3N4S3 |
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| Molecular Weight | 338.49 g/mol |
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| Exact Mass | 338.09 |
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| IUPAC Name | (2S)-3-amino-2-[[(2S)-2-[[(2S)-2-amino-2-fluoro-3-sulfanylpropyl]amino]-2-fluoro-3-sulfanylpropyl]amino]-2-fluoropropane-1-thiol |
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| SMILES | NC[C@](F)(CS)NC[C@](F)(CS)NC[C@](N)(F)CS |
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| InChI | InChI=1S/C9H21F3N4S3/c10-7(14,4-17)2-15-9(12,6-19)3-16-8(11,1-13)5-18/h15-19H,1-6,13-14H2/t7-,8-,9-/m1/s1 |
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| InChIKey | ODYAPSLQRRUBRK-IWSPIJDZSA-N |
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| XLogP | -0.13 |
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| TPSA | 76.10 Ų |
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| H-Bond Donors | 7 |
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| H-Bond Acceptors | 7 |
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| Rotatable Bonds | 10 |
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| Heavy Atoms | 19 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 338.49 |
| LogP ≤ 5 | -0.13 |
| H-Bond Donors ≤ 5 | 7 |
| H-Bond Acceptors ≤ 10 | 7 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'N-C-halo', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of (2S)-3-amino-2-[[(2S)-2-[[(2S)-2-amino-2-fluoro-3-sulfanylpropyl]amino]-2-fluoro-3-sulfanylpropyl]amino]-2-fluoropropane-1-thiol?
The IUPAC name of (2S)-3-amino-2-[[(2S)-2-[[(2S)-2-amino-2-fluoro-3-sulfanylpropyl]amino]-2-fluoro-3-sulfanylpropyl]amino]-2-fluoropropane-1-thiol (CID 134314037) is (2S)-3-amino-2-[[(2S)-2-[[(2S)-2-amino-2-fluoro-3-sulfanylpropyl]amino]-2-fluoro-3-sulfanylpropyl]amino]-2-fluoropropane-1-thiol.
What is the SMILES notation for (2S)-3-amino-2-[[(2S)-2-[[(2S)-2-amino-2-fluoro-3-sulfanylpropyl]amino]-2-fluoro-3-sulfanylpropyl]amino]-2-fluoropropane-1-thiol?
The canonical SMILES for (2S)-3-amino-2-[[(2S)-2-[[(2S)-2-amino-2-fluoro-3-sulfanylpropyl]amino]-2-fluoro-3-sulfanylpropyl]amino]-2-fluoropropane-1-thiol is NC[C@](F)(CS)NC[C@](F)(CS)NC[C@](N)(F)CS.
What is the InChIKey of (2S)-3-amino-2-[[(2S)-2-[[(2S)-2-amino-2-fluoro-3-sulfanylpropyl]amino]-2-fluoro-3-sulfanylpropyl]amino]-2-fluoropropane-1-thiol?
The InChIKey is ODYAPSLQRRUBRK-IWSPIJDZSA-N. The full InChI is InChI=1S/C9H21F3N4S3/c10-7(14,4-17)2-15-9(12,6-19)3-16-8(11,1-13)5-18/h15-19H,1-6,13-14H2/t7-,8-,9-/m1/s1.
What are the key properties of (2S)-3-amino-2-[[(2S)-2-[[(2S)-2-amino-2-fluoro-3-sulfanylpropyl]amino]-2-fluoro-3-sulfanylpropyl]amino]-2-fluoropropane-1-thiol?
(2S)-3-amino-2-[[(2S)-2-[[(2S)-2-amino-2-fluoro-3-sulfanylpropyl]amino]-2-fluoro-3-sulfanylpropyl]amino]-2-fluoropropane-1-thiol has a molecular weight of 338.49 g/mol, XLogP of -0.13, 10 rotatable bonds, 7 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-amino-2-[[(2S)-2-[[(2S)-2-amino-2-fluoro-3-sulfanylpropyl]amino]-2-fluoro-3-sulfanylpropyl]amino]-2-fluoropropane-1-thiol is sourced from PubChem (CID 134314037), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).