About 2-[[2-[[2-[[2-(1-ethoxyethylsulfanyl)acetyl]amino]-6-oxo-6-(2-propoxyethylamino)hexanoyl]amino]acetyl]amino]acetic acid
2-[[2-[[2-[[2-(1-ethoxyethylsulfanyl)acetyl]amino]-6-oxo-6-(2-propoxyethylamino)hexanoyl]amino]acetyl]amino]acetic acid (PubChem CID 59692207) has the molecular formula C21H38N4O8S
and a molecular weight of 506.62 g/mol. Its IUPAC name is 2-[[2-[[2-[[2-(1-ethoxyethylsulfanyl)acetyl]amino]-6-oxo-6-(2-propoxyethylamino)hexanoyl]amino]acetyl]amino]acetic acid.
Molecular Properties
| Compound Name | 2-[[2-[[2-[[2-(1-ethoxyethylsulfanyl)acetyl]amino]-6-oxo-6-(2-propoxyethylamino)hexanoyl]amino]acetyl]amino]acetic acid |
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| PubChem CID | 59692207 |
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| Molecular Formula | C21H38N4O8S |
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| Molecular Weight | 506.62 g/mol |
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| Exact Mass | 506.24 |
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| IUPAC Name | 2-[[2-[[2-[[2-(1-ethoxyethylsulfanyl)acetyl]amino]-6-oxo-6-(2-propoxyethylamino)hexanoyl]amino]acetyl]amino]acetic acid |
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| SMILES | CCCOCCNC(=O)CCCC(NC(=O)CSC(C)OCC)C(=O)NCC(=O)NCC(=O)O |
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| InChI | InChI=1S/C21H38N4O8S/c1-4-10-32-11-9-22-17(26)8-6-7-16(25-19(28)14-34-15(3)33-5-2)21(31)24-12-18(27)23-13-20(29)30/h15-16H,4-14H2,1-3H3,(H,22,26)(H,23,27)(H,24,31)(H,25,28)(H,29,30) |
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| InChIKey | VROVJQAEOGPEJZ-UHFFFAOYSA-N |
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| XLogP | -0.38 |
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| TPSA | 172.16 Ų |
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| H-Bond Donors | 5 |
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| H-Bond Acceptors | 8 |
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| Rotatable Bonds | 20 |
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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 | 506.62 |
| LogP ≤ 5 | -0.38 |
| H-Bond Donors ≤ 5 | 5 |
| H-Bond Acceptors ≤ 10 | 8 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of 2-[[2-[[2-[[2-(1-ethoxyethylsulfanyl)acetyl]amino]-6-oxo-6-(2-propoxyethylamino)hexanoyl]amino]acetyl]amino]acetic acid?
The IUPAC name of 2-[[2-[[2-[[2-(1-ethoxyethylsulfanyl)acetyl]amino]-6-oxo-6-(2-propoxyethylamino)hexanoyl]amino]acetyl]amino]acetic acid (CID 59692207) is 2-[[2-[[2-[[2-(1-ethoxyethylsulfanyl)acetyl]amino]-6-oxo-6-(2-propoxyethylamino)hexanoyl]amino]acetyl]amino]acetic acid.
What is the SMILES notation for 2-[[2-[[2-[[2-(1-ethoxyethylsulfanyl)acetyl]amino]-6-oxo-6-(2-propoxyethylamino)hexanoyl]amino]acetyl]amino]acetic acid?
The canonical SMILES for 2-[[2-[[2-[[2-(1-ethoxyethylsulfanyl)acetyl]amino]-6-oxo-6-(2-propoxyethylamino)hexanoyl]amino]acetyl]amino]acetic acid is CCCOCCNC(=O)CCCC(NC(=O)CSC(C)OCC)C(=O)NCC(=O)NCC(=O)O.
What is the InChIKey of 2-[[2-[[2-[[2-(1-ethoxyethylsulfanyl)acetyl]amino]-6-oxo-6-(2-propoxyethylamino)hexanoyl]amino]acetyl]amino]acetic acid?
The InChIKey is VROVJQAEOGPEJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H38N4O8S/c1-4-10-32-11-9-22-17(26)8-6-7-16(25-19(28)14-34-15(3)33-5-2)21(31)24-12-18(27)23-13-20(29)30/h15-16H,4-14H2,1-3H3,(H,22,26)(H,23,27)(H,24,31)(H,25,28)(H,29,30).
What are the key properties of 2-[[2-[[2-[[2-(1-ethoxyethylsulfanyl)acetyl]amino]-6-oxo-6-(2-propoxyethylamino)hexanoyl]amino]acetyl]amino]acetic acid?
2-[[2-[[2-[[2-(1-ethoxyethylsulfanyl)acetyl]amino]-6-oxo-6-(2-propoxyethylamino)hexanoyl]amino]acetyl]amino]acetic acid has a molecular weight of 506.62 g/mol, XLogP of -0.38, 20 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-[[2-[[2-(1-ethoxyethylsulfanyl)acetyl]amino]-6-oxo-6-(2-propoxyethylamino)hexanoyl]amino]acetyl]amino]acetic acid is sourced from PubChem (CID 59692207), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).