About ditert-butyl 2-[2-[(1-ethoxy-1-oxopropan-2-yl)-[2-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]ethyl]amino]ethylamino]butanedioate
ditert-butyl 2-[2-[(1-ethoxy-1-oxopropan-2-yl)-[2-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]ethyl]amino]ethylamino]butanedioate (PubChem CID 18463239) has the molecular formula C27H51N3O8
and a molecular weight of 545.72 g/mol. Its IUPAC name is ditert-butyl 2-[2-[(1-ethoxy-1-oxopropan-2-yl)-[2-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]ethyl]amino]ethylamino]butanedioate.
Molecular Properties
| Compound Name | ditert-butyl 2-[2-[(1-ethoxy-1-oxopropan-2-yl)-[2-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]ethyl]amino]ethylamino]butanedioate |
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| PubChem CID | 18463239 |
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| Molecular Formula | C27H51N3O8 |
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| Molecular Weight | 545.72 g/mol |
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| Exact Mass | 545.37 |
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| IUPAC Name | ditert-butyl 2-[2-[(1-ethoxy-1-oxopropan-2-yl)-[2-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]ethyl]amino]ethylamino]butanedioate |
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| SMILES | CCOC(=O)C(C)N(CCNCC(=O)OC(C)(C)C)CCNC(CC(=O)OC(C)(C)C)C(=O)OC(C)(C)C |
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| InChI | InChI=1S/C27H51N3O8/c1-12-35-23(33)19(2)30(15-13-28-18-22(32)37-26(6,7)8)16-14-29-20(24(34)38-27(9,10)11)17-21(31)36-25(3,4)5/h19-20,28-29H,12-18H2,1-11H3 |
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| InChIKey | KVIRFRFSZOQUGM-UHFFFAOYSA-N |
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| XLogP | 2.20 |
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| TPSA | 132.50 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 11 |
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| Rotatable Bonds | 15 |
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| Heavy Atoms | 38 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 545.72 |
| LogP ≤ 5 | 2.20 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 11 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of ditert-butyl 2-[2-[(1-ethoxy-1-oxopropan-2-yl)-[2-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]ethyl]amino]ethylamino]butanedioate?
The IUPAC name of ditert-butyl 2-[2-[(1-ethoxy-1-oxopropan-2-yl)-[2-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]ethyl]amino]ethylamino]butanedioate (CID 18463239) is ditert-butyl 2-[2-[(1-ethoxy-1-oxopropan-2-yl)-[2-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]ethyl]amino]ethylamino]butanedioate.
What is the SMILES notation for ditert-butyl 2-[2-[(1-ethoxy-1-oxopropan-2-yl)-[2-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]ethyl]amino]ethylamino]butanedioate?
The canonical SMILES for ditert-butyl 2-[2-[(1-ethoxy-1-oxopropan-2-yl)-[2-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]ethyl]amino]ethylamino]butanedioate is CCOC(=O)C(C)N(CCNCC(=O)OC(C)(C)C)CCNC(CC(=O)OC(C)(C)C)C(=O)OC(C)(C)C.
What is the InChIKey of ditert-butyl 2-[2-[(1-ethoxy-1-oxopropan-2-yl)-[2-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]ethyl]amino]ethylamino]butanedioate?
The InChIKey is KVIRFRFSZOQUGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H51N3O8/c1-12-35-23(33)19(2)30(15-13-28-18-22(32)37-26(6,7)8)16-14-29-20(24(34)38-27(9,10)11)17-21(31)36-25(3,4)5/h19-20,28-29H,12-18H2,1-11H3.
What are the key properties of ditert-butyl 2-[2-[(1-ethoxy-1-oxopropan-2-yl)-[2-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]ethyl]amino]ethylamino]butanedioate?
ditert-butyl 2-[2-[(1-ethoxy-1-oxopropan-2-yl)-[2-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]ethyl]amino]ethylamino]butanedioate has a molecular weight of 545.72 g/mol, XLogP of 2.20, 15 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for ditert-butyl 2-[2-[(1-ethoxy-1-oxopropan-2-yl)-[2-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]ethyl]amino]ethylamino]butanedioate is sourced from PubChem (CID 18463239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).