About ethyl 2-[[(2S)-2-[[(2S)-2-acetamido-4-methylpentanoyl]amino]-6-imino-5-oxohexanoyl]amino]-2-methylpropanoate
ethyl 2-[[(2S)-2-[[(2S)-2-acetamido-4-methylpentanoyl]amino]-6-imino-5-oxohexanoyl]amino]-2-methylpropanoate (PubChem CID 167000760) has the molecular formula C20H34N4O6
and a molecular weight of 426.51 g/mol. Its IUPAC name is ethyl 2-[[(2S)-2-[[(2S)-2-acetamido-4-methylpentanoyl]amino]-6-imino-5-oxohexanoyl]amino]-2-methylpropanoate.
Molecular Properties
| Compound Name | ethyl 2-[[(2S)-2-[[(2S)-2-acetamido-4-methylpentanoyl]amino]-6-imino-5-oxohexanoyl]amino]-2-methylpropanoate |
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| PubChem CID | 167000760 |
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| Molecular Formula | C20H34N4O6 |
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| Molecular Weight | 426.51 g/mol |
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| Exact Mass | 426.25 |
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| IUPAC Name | ethyl 2-[[(2S)-2-[[(2S)-2-acetamido-4-methylpentanoyl]amino]-6-imino-5-oxohexanoyl]amino]-2-methylpropanoate |
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| SMILES | [H]/N=C/C(=O)CC[C@H](NC(=O)[C@H](CC(C)C)NC(C)=O)C(=O)NC(C)(C)C(=O)OCC |
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| InChI | InChI=1S/C20H34N4O6/c1-7-30-19(29)20(5,6)24-18(28)15(9-8-14(26)11-21)23-17(27)16(10-12(2)3)22-13(4)25/h11-12,15-16,21H,7-10H2,1-6H3,(H,22,25)(H,23,27)(H,24,28)/b21-11+/t15-,16-/m0/s1 |
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| InChIKey | NXIZSEWBVRVMCW-BBQGRHSISA-N |
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| XLogP | 0.48 |
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| TPSA | 154.52 Ų |
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| H-Bond Donors | 4 |
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| H-Bond Acceptors | 7 |
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| Rotatable Bonds | 13 |
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| Heavy Atoms | 30 |
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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 | 426.51 |
| LogP ≤ 5 | 0.48 |
| H-Bond Donors ≤ 5 | 4 |
| H-Bond Acceptors ≤ 10 | 7 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'imine_1', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of ethyl 2-[[(2S)-2-[[(2S)-2-acetamido-4-methylpentanoyl]amino]-6-imino-5-oxohexanoyl]amino]-2-methylpropanoate?
The IUPAC name of ethyl 2-[[(2S)-2-[[(2S)-2-acetamido-4-methylpentanoyl]amino]-6-imino-5-oxohexanoyl]amino]-2-methylpropanoate (CID 167000760) is ethyl 2-[[(2S)-2-[[(2S)-2-acetamido-4-methylpentanoyl]amino]-6-imino-5-oxohexanoyl]amino]-2-methylpropanoate.
What is the SMILES notation for ethyl 2-[[(2S)-2-[[(2S)-2-acetamido-4-methylpentanoyl]amino]-6-imino-5-oxohexanoyl]amino]-2-methylpropanoate?
The canonical SMILES for ethyl 2-[[(2S)-2-[[(2S)-2-acetamido-4-methylpentanoyl]amino]-6-imino-5-oxohexanoyl]amino]-2-methylpropanoate is [H]/N=C/C(=O)CC[C@H](NC(=O)[C@H](CC(C)C)NC(C)=O)C(=O)NC(C)(C)C(=O)OCC.
What is the InChIKey of ethyl 2-[[(2S)-2-[[(2S)-2-acetamido-4-methylpentanoyl]amino]-6-imino-5-oxohexanoyl]amino]-2-methylpropanoate?
The InChIKey is NXIZSEWBVRVMCW-BBQGRHSISA-N. The full InChI is InChI=1S/C20H34N4O6/c1-7-30-19(29)20(5,6)24-18(28)15(9-8-14(26)11-21)23-17(27)16(10-12(2)3)22-13(4)25/h11-12,15-16,21H,7-10H2,1-6H3,(H,22,25)(H,23,27)(H,24,28)/b21-11+/t15-,16-/m0/s1.
What are the key properties of ethyl 2-[[(2S)-2-[[(2S)-2-acetamido-4-methylpentanoyl]amino]-6-imino-5-oxohexanoyl]amino]-2-methylpropanoate?
ethyl 2-[[(2S)-2-[[(2S)-2-acetamido-4-methylpentanoyl]amino]-6-imino-5-oxohexanoyl]amino]-2-methylpropanoate has a molecular weight of 426.51 g/mol, XLogP of 0.48, 13 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[(2S)-2-[[(2S)-2-acetamido-4-methylpentanoyl]amino]-6-imino-5-oxohexanoyl]amino]-2-methylpropanoate is sourced from PubChem (CID 167000760), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).