About methyl (2S)-2-[[(2S)-2-[[(2S)-2-acetamidopropanoyl]amino]-6-[[(E)-2-methylbut-2-enoyl]amino]hexanoyl]amino]propanoate
methyl (2S)-2-[[(2S)-2-[[(2S)-2-acetamidopropanoyl]amino]-6-[[(E)-2-methylbut-2-enoyl]amino]hexanoyl]amino]propanoate (PubChem CID 52943832) has the molecular formula C20H34N4O6
and a molecular weight of 426.51 g/mol. Its IUPAC name is methyl (2S)-2-[[(2S)-2-[[(2S)-2-acetamidopropanoyl]amino]-6-[[(E)-2-methylbut-2-enoyl]amino]hexanoyl]amino]propanoate.
Molecular Properties
| Compound Name | methyl (2S)-2-[[(2S)-2-[[(2S)-2-acetamidopropanoyl]amino]-6-[[(E)-2-methylbut-2-enoyl]amino]hexanoyl]amino]propanoate |
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| PubChem CID | 52943832 |
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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 | methyl (2S)-2-[[(2S)-2-[[(2S)-2-acetamidopropanoyl]amino]-6-[[(E)-2-methylbut-2-enoyl]amino]hexanoyl]amino]propanoate |
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| SMILES | C/C=C(\C)C(=O)NCCCC[C@H](NC(=O)[C@H](C)NC(C)=O)C(=O)N[C@@H](C)C(=O)OC |
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| InChI | InChI=1S/C20H34N4O6/c1-7-12(2)17(26)21-11-9-8-10-16(19(28)23-14(4)20(29)30-6)24-18(27)13(3)22-15(5)25/h7,13-14,16H,8-11H2,1-6H3,(H,21,26)(H,22,25)(H,23,28)(H,24,27)/b12-7+/t13-,14-,16-/m0/s1 |
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| InChIKey | BMCBCDAABQBEEE-QZYJBVKLSA-N |
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| XLogP | -0.07 |
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| TPSA | 142.70 Ų |
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| H-Bond Donors | 4 |
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| H-Bond Acceptors | 6 |
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| Rotatable Bonds | 12 |
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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 | -0.07 |
| H-Bond Donors ≤ 5 | 4 |
| H-Bond Acceptors ≤ 10 | 6 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of methyl (2S)-2-[[(2S)-2-[[(2S)-2-acetamidopropanoyl]amino]-6-[[(E)-2-methylbut-2-enoyl]amino]hexanoyl]amino]propanoate?
The IUPAC name of methyl (2S)-2-[[(2S)-2-[[(2S)-2-acetamidopropanoyl]amino]-6-[[(E)-2-methylbut-2-enoyl]amino]hexanoyl]amino]propanoate (CID 52943832) is methyl (2S)-2-[[(2S)-2-[[(2S)-2-acetamidopropanoyl]amino]-6-[[(E)-2-methylbut-2-enoyl]amino]hexanoyl]amino]propanoate.
What is the SMILES notation for methyl (2S)-2-[[(2S)-2-[[(2S)-2-acetamidopropanoyl]amino]-6-[[(E)-2-methylbut-2-enoyl]amino]hexanoyl]amino]propanoate?
The canonical SMILES for methyl (2S)-2-[[(2S)-2-[[(2S)-2-acetamidopropanoyl]amino]-6-[[(E)-2-methylbut-2-enoyl]amino]hexanoyl]amino]propanoate is C/C=C(\C)C(=O)NCCCC[C@H](NC(=O)[C@H](C)NC(C)=O)C(=O)N[C@@H](C)C(=O)OC.
What is the InChIKey of methyl (2S)-2-[[(2S)-2-[[(2S)-2-acetamidopropanoyl]amino]-6-[[(E)-2-methylbut-2-enoyl]amino]hexanoyl]amino]propanoate?
The InChIKey is BMCBCDAABQBEEE-QZYJBVKLSA-N. The full InChI is InChI=1S/C20H34N4O6/c1-7-12(2)17(26)21-11-9-8-10-16(19(28)23-14(4)20(29)30-6)24-18(27)13(3)22-15(5)25/h7,13-14,16H,8-11H2,1-6H3,(H,21,26)(H,22,25)(H,23,28)(H,24,27)/b12-7+/t13-,14-,16-/m0/s1.
What are the key properties of methyl (2S)-2-[[(2S)-2-[[(2S)-2-acetamidopropanoyl]amino]-6-[[(E)-2-methylbut-2-enoyl]amino]hexanoyl]amino]propanoate?
methyl (2S)-2-[[(2S)-2-[[(2S)-2-acetamidopropanoyl]amino]-6-[[(E)-2-methylbut-2-enoyl]amino]hexanoyl]amino]propanoate has a molecular weight of 426.51 g/mol, XLogP of -0.07, 12 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-[[(2S)-2-[[(2S)-2-acetamidopropanoyl]amino]-6-[[(E)-2-methylbut-2-enoyl]amino]hexanoyl]amino]propanoate is sourced from PubChem (CID 52943832), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).