About tert-butyl 18-[[(2S)-5-amino-1-(2-hydroxypropan-2-yloxy)-1,5-dioxopentan-2-yl]amino]-18-oxooctadecanoate
tert-butyl 18-[[(2S)-5-amino-1-(2-hydroxypropan-2-yloxy)-1,5-dioxopentan-2-yl]amino]-18-oxooctadecanoate (PubChem CID 169217783) has the molecular formula C30H56N2O7
and a molecular weight of 556.79 g/mol. Its IUPAC name is tert-butyl 18-[[(2S)-5-amino-1-(2-hydroxypropan-2-yloxy)-1,5-dioxopentan-2-yl]amino]-18-oxooctadecanoate.
Molecular Properties
| Compound Name | tert-butyl 18-[[(2S)-5-amino-1-(2-hydroxypropan-2-yloxy)-1,5-dioxopentan-2-yl]amino]-18-oxooctadecanoate |
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| PubChem CID | 169217783 |
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| Molecular Formula | C30H56N2O7 |
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| Molecular Weight | 556.79 g/mol |
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| Exact Mass | 556.41 |
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| IUPAC Name | tert-butyl 18-[[(2S)-5-amino-1-(2-hydroxypropan-2-yloxy)-1,5-dioxopentan-2-yl]amino]-18-oxooctadecanoate |
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| SMILES | CC(C)(C)OC(=O)CCCCCCCCCCCCCCCCC(=O)N[C@@H](CCC(N)=O)C(=O)OC(C)(C)O |
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| InChI | InChI=1S/C30H56N2O7/c1-29(2,3)38-27(35)21-19-17-15-13-11-9-7-6-8-10-12-14-16-18-20-26(34)32-24(22-23-25(31)33)28(36)39-30(4,5)37/h24,37H,6-23H2,1-5H3,(H2,31,33)(H,32,34)/t24-/m0/s1 |
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| InChIKey | AHYLDLUYNMQZGP-DEOSSOPVSA-N |
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| XLogP | 5.59 |
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| TPSA | 145.02 Ų |
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| H-Bond Donors | 3 |
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| H-Bond Acceptors | 7 |
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| Rotatable Bonds | 23 |
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| Heavy Atoms | 39 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 556.79 |
| LogP ≤ 5 | 5.59 |
| H-Bond Donors ≤ 5 | 3 |
| H-Bond Acceptors ≤ 10 | 7 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of tert-butyl 18-[[(2S)-5-amino-1-(2-hydroxypropan-2-yloxy)-1,5-dioxopentan-2-yl]amino]-18-oxooctadecanoate?
The IUPAC name of tert-butyl 18-[[(2S)-5-amino-1-(2-hydroxypropan-2-yloxy)-1,5-dioxopentan-2-yl]amino]-18-oxooctadecanoate (CID 169217783) is tert-butyl 18-[[(2S)-5-amino-1-(2-hydroxypropan-2-yloxy)-1,5-dioxopentan-2-yl]amino]-18-oxooctadecanoate.
What is the SMILES notation for tert-butyl 18-[[(2S)-5-amino-1-(2-hydroxypropan-2-yloxy)-1,5-dioxopentan-2-yl]amino]-18-oxooctadecanoate?
The canonical SMILES for tert-butyl 18-[[(2S)-5-amino-1-(2-hydroxypropan-2-yloxy)-1,5-dioxopentan-2-yl]amino]-18-oxooctadecanoate is CC(C)(C)OC(=O)CCCCCCCCCCCCCCCCC(=O)N[C@@H](CCC(N)=O)C(=O)OC(C)(C)O.
What is the InChIKey of tert-butyl 18-[[(2S)-5-amino-1-(2-hydroxypropan-2-yloxy)-1,5-dioxopentan-2-yl]amino]-18-oxooctadecanoate?
The InChIKey is AHYLDLUYNMQZGP-DEOSSOPVSA-N. The full InChI is InChI=1S/C30H56N2O7/c1-29(2,3)38-27(35)21-19-17-15-13-11-9-7-6-8-10-12-14-16-18-20-26(34)32-24(22-23-25(31)33)28(36)39-30(4,5)37/h24,37H,6-23H2,1-5H3,(H2,31,33)(H,32,34)/t24-/m0/s1.
What are the key properties of tert-butyl 18-[[(2S)-5-amino-1-(2-hydroxypropan-2-yloxy)-1,5-dioxopentan-2-yl]amino]-18-oxooctadecanoate?
tert-butyl 18-[[(2S)-5-amino-1-(2-hydroxypropan-2-yloxy)-1,5-dioxopentan-2-yl]amino]-18-oxooctadecanoate has a molecular weight of 556.79 g/mol, XLogP of 5.59, 23 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 18-[[(2S)-5-amino-1-(2-hydroxypropan-2-yloxy)-1,5-dioxopentan-2-yl]amino]-18-oxooctadecanoate is sourced from PubChem (CID 169217783), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).