About 3-[[2-carboxy-2-[(1-oxidopiperidin-1-ium-2-yl)amino]ethyl]disulfanyl]-2-[(1-oxidopiperidin-1-ium-2-yl)amino]propanoic acid
3-[[2-carboxy-2-[(1-oxidopiperidin-1-ium-2-yl)amino]ethyl]disulfanyl]-2-[(1-oxidopiperidin-1-ium-2-yl)amino]propanoic acid (PubChem CID 163134698) has the molecular formula C16H30N4O6S2
and a molecular weight of 438.57 g/mol. Its IUPAC name is 3-[[2-carboxy-2-[(1-oxidopiperidin-1-ium-2-yl)amino]ethyl]disulfanyl]-2-[(1-oxidopiperidin-1-ium-2-yl)amino]propanoic acid.
Molecular Properties
| Compound Name | 3-[[2-carboxy-2-[(1-oxidopiperidin-1-ium-2-yl)amino]ethyl]disulfanyl]-2-[(1-oxidopiperidin-1-ium-2-yl)amino]propanoic acid |
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| PubChem CID | 163134698 |
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| Molecular Formula | C16H30N4O6S2 |
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| Molecular Weight | 438.57 g/mol |
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| Exact Mass | 438.16 |
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| IUPAC Name | 3-[[2-carboxy-2-[(1-oxidopiperidin-1-ium-2-yl)amino]ethyl]disulfanyl]-2-[(1-oxidopiperidin-1-ium-2-yl)amino]propanoic acid |
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| SMILES | O=C(O)C(CSSCC(NC1CCCC[NH+]1[O-])C(=O)O)NC1CCCC[NH+]1[O-] |
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| InChI | InChI=1S/C16H30N4O6S2/c21-15(22)11(17-13-5-1-3-7-19(13)25)9-27-28-10-12(16(23)24)18-14-6-2-4-8-20(14)26/h11-14,17-20H,1-10H2,(H,21,22)(H,23,24) |
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| InChIKey | HMPMOXHSIQLIMG-UHFFFAOYSA-N |
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| XLogP | -1.76 |
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| TPSA | 153.66 Ų |
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| H-Bond Donors | 6 |
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| H-Bond Acceptors | 8 |
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| Rotatable Bonds | 11 |
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| Heavy Atoms | 28 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 438.57 |
| LogP ≤ 5 | -1.76 |
| H-Bond Donors ≤ 5 | 6 |
| H-Bond Acceptors ≤ 10 | 8 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'disulphide', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of 3-[[2-carboxy-2-[(1-oxidopiperidin-1-ium-2-yl)amino]ethyl]disulfanyl]-2-[(1-oxidopiperidin-1-ium-2-yl)amino]propanoic acid?
The IUPAC name of 3-[[2-carboxy-2-[(1-oxidopiperidin-1-ium-2-yl)amino]ethyl]disulfanyl]-2-[(1-oxidopiperidin-1-ium-2-yl)amino]propanoic acid (CID 163134698) is 3-[[2-carboxy-2-[(1-oxidopiperidin-1-ium-2-yl)amino]ethyl]disulfanyl]-2-[(1-oxidopiperidin-1-ium-2-yl)amino]propanoic acid.
What is the SMILES notation for 3-[[2-carboxy-2-[(1-oxidopiperidin-1-ium-2-yl)amino]ethyl]disulfanyl]-2-[(1-oxidopiperidin-1-ium-2-yl)amino]propanoic acid?
The canonical SMILES for 3-[[2-carboxy-2-[(1-oxidopiperidin-1-ium-2-yl)amino]ethyl]disulfanyl]-2-[(1-oxidopiperidin-1-ium-2-yl)amino]propanoic acid is O=C(O)C(CSSCC(NC1CCCC[NH+]1[O-])C(=O)O)NC1CCCC[NH+]1[O-].
What is the InChIKey of 3-[[2-carboxy-2-[(1-oxidopiperidin-1-ium-2-yl)amino]ethyl]disulfanyl]-2-[(1-oxidopiperidin-1-ium-2-yl)amino]propanoic acid?
The InChIKey is HMPMOXHSIQLIMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H30N4O6S2/c21-15(22)11(17-13-5-1-3-7-19(13)25)9-27-28-10-12(16(23)24)18-14-6-2-4-8-20(14)26/h11-14,17-20H,1-10H2,(H,21,22)(H,23,24).
What are the key properties of 3-[[2-carboxy-2-[(1-oxidopiperidin-1-ium-2-yl)amino]ethyl]disulfanyl]-2-[(1-oxidopiperidin-1-ium-2-yl)amino]propanoic acid?
3-[[2-carboxy-2-[(1-oxidopiperidin-1-ium-2-yl)amino]ethyl]disulfanyl]-2-[(1-oxidopiperidin-1-ium-2-yl)amino]propanoic acid has a molecular weight of 438.57 g/mol, XLogP of -1.76, 11 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-carboxy-2-[(1-oxidopiperidin-1-ium-2-yl)amino]ethyl]disulfanyl]-2-[(1-oxidopiperidin-1-ium-2-yl)amino]propanoic acid is sourced from PubChem (CID 163134698), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).