About tert-butyl 2-[(2-hydroxyphenyl)methyl-[2-[(2-hydroxyphenyl)methyl-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]ethyl]amino]acetate
tert-butyl 2-[(2-hydroxyphenyl)methyl-[2-[(2-hydroxyphenyl)methyl-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]ethyl]amino]acetate (PubChem CID 12069279) has the molecular formula C28H40N2O6
and a molecular weight of 500.64 g/mol. Its IUPAC name is tert-butyl 2-[(2-hydroxyphenyl)methyl-[2-[(2-hydroxyphenyl)methyl-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]ethyl]amino]acetate.
Molecular Properties
| Compound Name | tert-butyl 2-[(2-hydroxyphenyl)methyl-[2-[(2-hydroxyphenyl)methyl-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]ethyl]amino]acetate |
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| PubChem CID | 12069279 |
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| Molecular Formula | C28H40N2O6 |
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| Molecular Weight | 500.64 g/mol |
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| Exact Mass | 500.29 |
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| IUPAC Name | tert-butyl 2-[(2-hydroxyphenyl)methyl-[2-[(2-hydroxyphenyl)methyl-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]ethyl]amino]acetate |
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| SMILES | CC(C)(C)OC(=O)CN(CCN(CC(=O)OC(C)(C)C)Cc1ccccc1O)Cc1ccccc1O |
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| InChI | InChI=1S/C28H40N2O6/c1-27(2,3)35-25(33)19-29(17-21-11-7-9-13-23(21)31)15-16-30(20-26(34)36-28(4,5)6)18-22-12-8-10-14-24(22)32/h7-14,31-32H,15-20H2,1-6H3 |
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| InChIKey | KWMZGFBEGAWJTA-UHFFFAOYSA-N |
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| XLogP | 4.09 |
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| TPSA | 99.54 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 8 |
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| Rotatable Bonds | 11 |
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| Heavy Atoms | 36 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 500.64 |
| LogP ≤ 5 | 4.09 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 8 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'mannich_A(296)', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of tert-butyl 2-[(2-hydroxyphenyl)methyl-[2-[(2-hydroxyphenyl)methyl-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]ethyl]amino]acetate?
The IUPAC name of tert-butyl 2-[(2-hydroxyphenyl)methyl-[2-[(2-hydroxyphenyl)methyl-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]ethyl]amino]acetate (CID 12069279) is tert-butyl 2-[(2-hydroxyphenyl)methyl-[2-[(2-hydroxyphenyl)methyl-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]ethyl]amino]acetate.
What is the SMILES notation for tert-butyl 2-[(2-hydroxyphenyl)methyl-[2-[(2-hydroxyphenyl)methyl-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]ethyl]amino]acetate?
The canonical SMILES for tert-butyl 2-[(2-hydroxyphenyl)methyl-[2-[(2-hydroxyphenyl)methyl-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]ethyl]amino]acetate is CC(C)(C)OC(=O)CN(CCN(CC(=O)OC(C)(C)C)Cc1ccccc1O)Cc1ccccc1O.
What is the InChIKey of tert-butyl 2-[(2-hydroxyphenyl)methyl-[2-[(2-hydroxyphenyl)methyl-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]ethyl]amino]acetate?
The InChIKey is KWMZGFBEGAWJTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H40N2O6/c1-27(2,3)35-25(33)19-29(17-21-11-7-9-13-23(21)31)15-16-30(20-26(34)36-28(4,5)6)18-22-12-8-10-14-24(22)32/h7-14,31-32H,15-20H2,1-6H3.
What are the key properties of tert-butyl 2-[(2-hydroxyphenyl)methyl-[2-[(2-hydroxyphenyl)methyl-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]ethyl]amino]acetate?
tert-butyl 2-[(2-hydroxyphenyl)methyl-[2-[(2-hydroxyphenyl)methyl-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]ethyl]amino]acetate has a molecular weight of 500.64 g/mol, XLogP of 4.09, 11 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[(2-hydroxyphenyl)methyl-[2-[(2-hydroxyphenyl)methyl-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]ethyl]amino]acetate is sourced from PubChem (CID 12069279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).