About ethyl (E)-4-[[2-[[2-ethyl-2-(propan-2-ylamino)butanoyl]amino]-3-methylbutanoyl]-methylamino]-2,5-dimethylhex-2-enoate
ethyl (E)-4-[[2-[[2-ethyl-2-(propan-2-ylamino)butanoyl]amino]-3-methylbutanoyl]-methylamino]-2,5-dimethylhex-2-enoate (PubChem CID 21031936) has the molecular formula C25H47N3O4
and a molecular weight of 453.67 g/mol. Its IUPAC name is ethyl (E)-4-[[2-[[2-ethyl-2-(propan-2-ylamino)butanoyl]amino]-3-methylbutanoyl]-methylamino]-2,5-dimethylhex-2-enoate.
Molecular Properties
| Compound Name | ethyl (E)-4-[[2-[[2-ethyl-2-(propan-2-ylamino)butanoyl]amino]-3-methylbutanoyl]-methylamino]-2,5-dimethylhex-2-enoate |
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| PubChem CID | 21031936 |
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| Molecular Formula | C25H47N3O4 |
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| Molecular Weight | 453.67 g/mol |
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| Exact Mass | 453.36 |
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| IUPAC Name | ethyl (E)-4-[[2-[[2-ethyl-2-(propan-2-ylamino)butanoyl]amino]-3-methylbutanoyl]-methylamino]-2,5-dimethylhex-2-enoate |
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| SMILES | CCOC(=O)/C(C)=C/C(C(C)C)N(C)C(=O)C(NC(=O)C(CC)(CC)NC(C)C)C(C)C |
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| InChI | InChI=1S/C25H47N3O4/c1-12-25(13-2,27-18(8)9)24(31)26-21(17(6)7)22(29)28(11)20(16(4)5)15-19(10)23(30)32-14-3/h15-18,20-21,27H,12-14H2,1-11H3,(H,26,31)/b19-15+ |
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| InChIKey | VLJKLUWASNSVGW-XDJHFCHBSA-N |
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| XLogP | 3.68 |
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| TPSA | 87.74 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 5 |
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| Rotatable Bonds | 13 |
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| Heavy Atoms | 32 |
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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 | 453.67 |
| LogP ≤ 5 | 3.68 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 5 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of ethyl (E)-4-[[2-[[2-ethyl-2-(propan-2-ylamino)butanoyl]amino]-3-methylbutanoyl]-methylamino]-2,5-dimethylhex-2-enoate?
The IUPAC name of ethyl (E)-4-[[2-[[2-ethyl-2-(propan-2-ylamino)butanoyl]amino]-3-methylbutanoyl]-methylamino]-2,5-dimethylhex-2-enoate (CID 21031936) is ethyl (E)-4-[[2-[[2-ethyl-2-(propan-2-ylamino)butanoyl]amino]-3-methylbutanoyl]-methylamino]-2,5-dimethylhex-2-enoate.
What is the SMILES notation for ethyl (E)-4-[[2-[[2-ethyl-2-(propan-2-ylamino)butanoyl]amino]-3-methylbutanoyl]-methylamino]-2,5-dimethylhex-2-enoate?
The canonical SMILES for ethyl (E)-4-[[2-[[2-ethyl-2-(propan-2-ylamino)butanoyl]amino]-3-methylbutanoyl]-methylamino]-2,5-dimethylhex-2-enoate is CCOC(=O)/C(C)=C/C(C(C)C)N(C)C(=O)C(NC(=O)C(CC)(CC)NC(C)C)C(C)C.
What is the InChIKey of ethyl (E)-4-[[2-[[2-ethyl-2-(propan-2-ylamino)butanoyl]amino]-3-methylbutanoyl]-methylamino]-2,5-dimethylhex-2-enoate?
The InChIKey is VLJKLUWASNSVGW-XDJHFCHBSA-N. The full InChI is InChI=1S/C25H47N3O4/c1-12-25(13-2,27-18(8)9)24(31)26-21(17(6)7)22(29)28(11)20(16(4)5)15-19(10)23(30)32-14-3/h15-18,20-21,27H,12-14H2,1-11H3,(H,26,31)/b19-15+.
What are the key properties of ethyl (E)-4-[[2-[[2-ethyl-2-(propan-2-ylamino)butanoyl]amino]-3-methylbutanoyl]-methylamino]-2,5-dimethylhex-2-enoate?
ethyl (E)-4-[[2-[[2-ethyl-2-(propan-2-ylamino)butanoyl]amino]-3-methylbutanoyl]-methylamino]-2,5-dimethylhex-2-enoate has a molecular weight of 453.67 g/mol, XLogP of 3.68, 13 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (E)-4-[[2-[[2-ethyl-2-(propan-2-ylamino)butanoyl]amino]-3-methylbutanoyl]-methylamino]-2,5-dimethylhex-2-enoate is sourced from PubChem (CID 21031936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).