About tert-butyl N-[(1R)-4-(methoxymethoxy)-1-[[(2S)-2-methyl-3-(methylamino)-3-oxopropyl]-diphenylsilyl]butyl]carbamate
tert-butyl N-[(1R)-4-(methoxymethoxy)-1-[[(2S)-2-methyl-3-(methylamino)-3-oxopropyl]-diphenylsilyl]butyl]carbamate (PubChem CID 138980069) has the molecular formula C28H42N2O5Si
and a molecular weight of 514.74 g/mol. Its IUPAC name is tert-butyl N-[(1R)-4-(methoxymethoxy)-1-[[(2S)-2-methyl-3-(methylamino)-3-oxopropyl]-diphenylsilyl]butyl]carbamate.
Molecular Properties
| Compound Name | tert-butyl N-[(1R)-4-(methoxymethoxy)-1-[[(2S)-2-methyl-3-(methylamino)-3-oxopropyl]-diphenylsilyl]butyl]carbamate |
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| PubChem CID | 138980069 |
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| Molecular Formula | C28H42N2O5Si |
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| Molecular Weight | 514.74 g/mol |
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| Exact Mass | 514.29 |
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| IUPAC Name | tert-butyl N-[(1R)-4-(methoxymethoxy)-1-[[(2S)-2-methyl-3-(methylamino)-3-oxopropyl]-diphenylsilyl]butyl]carbamate |
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| SMILES | CNC(=O)[C@H](C)C[Si](c1ccccc1)(c1ccccc1)[C@H](CCCOCOC)NC(=O)OC(C)(C)C |
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| InChI | InChI=1S/C28H42N2O5Si/c1-22(26(31)29-5)20-36(23-14-9-7-10-15-23,24-16-11-8-12-17-24)25(18-13-19-34-21-33-6)30-27(32)35-28(2,3)4/h7-12,14-17,22,25H,13,18-21H2,1-6H3,(H,29,31)(H,30,32)/t22-,25-/m1/s1 |
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| InChIKey | YUXQSNHGLKYAAL-RCZVLFRGSA-N |
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| XLogP | 3.46 |
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| TPSA | 85.89 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 | 36 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 514.74 |
| LogP ≤ 5 | 3.46 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 5 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', '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 N-[(1R)-4-(methoxymethoxy)-1-[[(2S)-2-methyl-3-(methylamino)-3-oxopropyl]-diphenylsilyl]butyl]carbamate?
The IUPAC name of tert-butyl N-[(1R)-4-(methoxymethoxy)-1-[[(2S)-2-methyl-3-(methylamino)-3-oxopropyl]-diphenylsilyl]butyl]carbamate (CID 138980069) is tert-butyl N-[(1R)-4-(methoxymethoxy)-1-[[(2S)-2-methyl-3-(methylamino)-3-oxopropyl]-diphenylsilyl]butyl]carbamate.
What is the SMILES notation for tert-butyl N-[(1R)-4-(methoxymethoxy)-1-[[(2S)-2-methyl-3-(methylamino)-3-oxopropyl]-diphenylsilyl]butyl]carbamate?
The canonical SMILES for tert-butyl N-[(1R)-4-(methoxymethoxy)-1-[[(2S)-2-methyl-3-(methylamino)-3-oxopropyl]-diphenylsilyl]butyl]carbamate is CNC(=O)[C@H](C)C[Si](c1ccccc1)(c1ccccc1)[C@H](CCCOCOC)NC(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-[(1R)-4-(methoxymethoxy)-1-[[(2S)-2-methyl-3-(methylamino)-3-oxopropyl]-diphenylsilyl]butyl]carbamate?
The InChIKey is YUXQSNHGLKYAAL-RCZVLFRGSA-N. The full InChI is InChI=1S/C28H42N2O5Si/c1-22(26(31)29-5)20-36(23-14-9-7-10-15-23,24-16-11-8-12-17-24)25(18-13-19-34-21-33-6)30-27(32)35-28(2,3)4/h7-12,14-17,22,25H,13,18-21H2,1-6H3,(H,29,31)(H,30,32)/t22-,25-/m1/s1.
What are the key properties of tert-butyl N-[(1R)-4-(methoxymethoxy)-1-[[(2S)-2-methyl-3-(methylamino)-3-oxopropyl]-diphenylsilyl]butyl]carbamate?
tert-butyl N-[(1R)-4-(methoxymethoxy)-1-[[(2S)-2-methyl-3-(methylamino)-3-oxopropyl]-diphenylsilyl]butyl]carbamate has a molecular weight of 514.74 g/mol, XLogP of 3.46, 13 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(1R)-4-(methoxymethoxy)-1-[[(2S)-2-methyl-3-(methylamino)-3-oxopropyl]-diphenylsilyl]butyl]carbamate is sourced from PubChem (CID 138980069), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).