About 2-acetamido-3-[[3-[(2-acetamido-2-carboxyethyl)disulfanyl]-8-(3-methylbutan-2-yloxy)-8-oxooctyl]disulfanyl]propanoic acid
2-acetamido-3-[[3-[(2-acetamido-2-carboxyethyl)disulfanyl]-8-(3-methylbutan-2-yloxy)-8-oxooctyl]disulfanyl]propanoic acid (PubChem CID 170447297) has the molecular formula C23H40N2O8S4
and a molecular weight of 600.85 g/mol. Its IUPAC name is 2-acetamido-3-[[3-[(2-acetamido-2-carboxyethyl)disulfanyl]-8-(3-methylbutan-2-yloxy)-8-oxooctyl]disulfanyl]propanoic acid.
Molecular Properties
| Compound Name | 2-acetamido-3-[[3-[(2-acetamido-2-carboxyethyl)disulfanyl]-8-(3-methylbutan-2-yloxy)-8-oxooctyl]disulfanyl]propanoic acid |
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| PubChem CID | 170447297 |
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| Molecular Formula | C23H40N2O8S4 |
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| Molecular Weight | 600.85 g/mol |
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| Exact Mass | 600.17 |
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| IUPAC Name | 2-acetamido-3-[[3-[(2-acetamido-2-carboxyethyl)disulfanyl]-8-(3-methylbutan-2-yloxy)-8-oxooctyl]disulfanyl]propanoic acid |
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| SMILES | CC(=O)NC(CSSCCC(CCCCC(=O)OC(C)C(C)C)SSCC(NC(C)=O)C(=O)O)C(=O)O |
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| InChI | InChI=1S/C23H40N2O8S4/c1-14(2)15(3)33-21(28)9-7-6-8-18(37-36-13-20(23(31)32)25-17(5)27)10-11-34-35-12-19(22(29)30)24-16(4)26/h14-15,18-20H,6-13H2,1-5H3,(H,24,26)(H,25,27)(H,29,30)(H,31,32) |
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| InChIKey | YOGJOIUZQIIXAO-UHFFFAOYSA-N |
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| XLogP | 3.83 |
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| TPSA | 159.10 Ų |
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| H-Bond Donors | 4 |
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| H-Bond Acceptors | 10 |
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| Rotatable Bonds | 21 |
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| Heavy Atoms | 37 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 600.85 |
| LogP ≤ 5 | 3.83 |
| H-Bond Donors ≤ 5 | 4 |
| H-Bond Acceptors ≤ 10 | 10 |
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 2-acetamido-3-[[3-[(2-acetamido-2-carboxyethyl)disulfanyl]-8-(3-methylbutan-2-yloxy)-8-oxooctyl]disulfanyl]propanoic acid?
The IUPAC name of 2-acetamido-3-[[3-[(2-acetamido-2-carboxyethyl)disulfanyl]-8-(3-methylbutan-2-yloxy)-8-oxooctyl]disulfanyl]propanoic acid (CID 170447297) is 2-acetamido-3-[[3-[(2-acetamido-2-carboxyethyl)disulfanyl]-8-(3-methylbutan-2-yloxy)-8-oxooctyl]disulfanyl]propanoic acid.
What is the SMILES notation for 2-acetamido-3-[[3-[(2-acetamido-2-carboxyethyl)disulfanyl]-8-(3-methylbutan-2-yloxy)-8-oxooctyl]disulfanyl]propanoic acid?
The canonical SMILES for 2-acetamido-3-[[3-[(2-acetamido-2-carboxyethyl)disulfanyl]-8-(3-methylbutan-2-yloxy)-8-oxooctyl]disulfanyl]propanoic acid is CC(=O)NC(CSSCCC(CCCCC(=O)OC(C)C(C)C)SSCC(NC(C)=O)C(=O)O)C(=O)O.
What is the InChIKey of 2-acetamido-3-[[3-[(2-acetamido-2-carboxyethyl)disulfanyl]-8-(3-methylbutan-2-yloxy)-8-oxooctyl]disulfanyl]propanoic acid?
The InChIKey is YOGJOIUZQIIXAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H40N2O8S4/c1-14(2)15(3)33-21(28)9-7-6-8-18(37-36-13-20(23(31)32)25-17(5)27)10-11-34-35-12-19(22(29)30)24-16(4)26/h14-15,18-20H,6-13H2,1-5H3,(H,24,26)(H,25,27)(H,29,30)(H,31,32).
What are the key properties of 2-acetamido-3-[[3-[(2-acetamido-2-carboxyethyl)disulfanyl]-8-(3-methylbutan-2-yloxy)-8-oxooctyl]disulfanyl]propanoic acid?
2-acetamido-3-[[3-[(2-acetamido-2-carboxyethyl)disulfanyl]-8-(3-methylbutan-2-yloxy)-8-oxooctyl]disulfanyl]propanoic acid has a molecular weight of 600.85 g/mol, XLogP of 3.83, 21 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-acetamido-3-[[3-[(2-acetamido-2-carboxyethyl)disulfanyl]-8-(3-methylbutan-2-yloxy)-8-oxooctyl]disulfanyl]propanoic acid is sourced from PubChem (CID 170447297), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).