About (2S)-2-[[(E)-5-[3-(3-ethyl-1-methylazepan-3-yl)phenoxy]-5-oxopent-2-enoyl]amino]-3-methylbutanoic acid
(2S)-2-[[(E)-5-[3-(3-ethyl-1-methylazepan-3-yl)phenoxy]-5-oxopent-2-enoyl]amino]-3-methylbutanoic acid (PubChem CID 59571459) has the molecular formula C25H36N2O5
and a molecular weight of 444.57 g/mol. Its IUPAC name is (2S)-2-[[(E)-5-[3-(3-ethyl-1-methylazepan-3-yl)phenoxy]-5-oxopent-2-enoyl]amino]-3-methylbutanoic acid.
Molecular Properties
| Compound Name | (2S)-2-[[(E)-5-[3-(3-ethyl-1-methylazepan-3-yl)phenoxy]-5-oxopent-2-enoyl]amino]-3-methylbutanoic acid |
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| PubChem CID | 59571459 |
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| Molecular Formula | C25H36N2O5 |
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| Molecular Weight | 444.57 g/mol |
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| Exact Mass | 444.26 |
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| IUPAC Name | (2S)-2-[[(E)-5-[3-(3-ethyl-1-methylazepan-3-yl)phenoxy]-5-oxopent-2-enoyl]amino]-3-methylbutanoic acid |
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| SMILES | CCC1(c2cccc(OC(=O)C/C=C/C(=O)N[C@H](C(=O)O)C(C)C)c2)CCCCN(C)C1 |
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| InChI | InChI=1S/C25H36N2O5/c1-5-25(14-6-7-15-27(4)17-25)19-10-8-11-20(16-19)32-22(29)13-9-12-21(28)26-23(18(2)3)24(30)31/h8-12,16,18,23H,5-7,13-15,17H2,1-4H3,(H,26,28)(H,30,31)/b12-9+/t23-,25?/m0/s1 |
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| InChIKey | XNFZGFPYDMHMQQ-XKENHHFNSA-N |
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| XLogP | 3.53 |
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| TPSA | 95.94 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 5 |
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| Rotatable Bonds | 9 |
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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 | 444.57 |
| LogP ≤ 5 | 3.53 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 5 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of (2S)-2-[[(E)-5-[3-(3-ethyl-1-methylazepan-3-yl)phenoxy]-5-oxopent-2-enoyl]amino]-3-methylbutanoic acid?
The IUPAC name of (2S)-2-[[(E)-5-[3-(3-ethyl-1-methylazepan-3-yl)phenoxy]-5-oxopent-2-enoyl]amino]-3-methylbutanoic acid (CID 59571459) is (2S)-2-[[(E)-5-[3-(3-ethyl-1-methylazepan-3-yl)phenoxy]-5-oxopent-2-enoyl]amino]-3-methylbutanoic acid.
What is the SMILES notation for (2S)-2-[[(E)-5-[3-(3-ethyl-1-methylazepan-3-yl)phenoxy]-5-oxopent-2-enoyl]amino]-3-methylbutanoic acid?
The canonical SMILES for (2S)-2-[[(E)-5-[3-(3-ethyl-1-methylazepan-3-yl)phenoxy]-5-oxopent-2-enoyl]amino]-3-methylbutanoic acid is CCC1(c2cccc(OC(=O)C/C=C/C(=O)N[C@H](C(=O)O)C(C)C)c2)CCCCN(C)C1.
What is the InChIKey of (2S)-2-[[(E)-5-[3-(3-ethyl-1-methylazepan-3-yl)phenoxy]-5-oxopent-2-enoyl]amino]-3-methylbutanoic acid?
The InChIKey is XNFZGFPYDMHMQQ-XKENHHFNSA-N. The full InChI is InChI=1S/C25H36N2O5/c1-5-25(14-6-7-15-27(4)17-25)19-10-8-11-20(16-19)32-22(29)13-9-12-21(28)26-23(18(2)3)24(30)31/h8-12,16,18,23H,5-7,13-15,17H2,1-4H3,(H,26,28)(H,30,31)/b12-9+/t23-,25?/m0/s1.
What are the key properties of (2S)-2-[[(E)-5-[3-(3-ethyl-1-methylazepan-3-yl)phenoxy]-5-oxopent-2-enoyl]amino]-3-methylbutanoic acid?
(2S)-2-[[(E)-5-[3-(3-ethyl-1-methylazepan-3-yl)phenoxy]-5-oxopent-2-enoyl]amino]-3-methylbutanoic acid has a molecular weight of 444.57 g/mol, XLogP of 3.53, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[(E)-5-[3-(3-ethyl-1-methylazepan-3-yl)phenoxy]-5-oxopent-2-enoyl]amino]-3-methylbutanoic acid is sourced from PubChem (CID 59571459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).