About tert-butyl N-[(2R)-6-[1-[(2-methylpropan-2-yl)oxycarbonylamino]ethenylamino]-1-oxo-1-(3-oxopropylamino)hexan-2-yl]carbamate
tert-butyl N-[(2R)-6-[1-[(2-methylpropan-2-yl)oxycarbonylamino]ethenylamino]-1-oxo-1-(3-oxopropylamino)hexan-2-yl]carbamate (PubChem CID 118001769) has the molecular formula C21H38N4O6
and a molecular weight of 442.56 g/mol. Its IUPAC name is tert-butyl N-[(2R)-6-[1-[(2-methylpropan-2-yl)oxycarbonylamino]ethenylamino]-1-oxo-1-(3-oxopropylamino)hexan-2-yl]carbamate.
Molecular Properties
| Compound Name | tert-butyl N-[(2R)-6-[1-[(2-methylpropan-2-yl)oxycarbonylamino]ethenylamino]-1-oxo-1-(3-oxopropylamino)hexan-2-yl]carbamate |
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| PubChem CID | 118001769 |
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| Molecular Formula | C21H38N4O6 |
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| Molecular Weight | 442.56 g/mol |
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| Exact Mass | 442.28 |
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| IUPAC Name | tert-butyl N-[(2R)-6-[1-[(2-methylpropan-2-yl)oxycarbonylamino]ethenylamino]-1-oxo-1-(3-oxopropylamino)hexan-2-yl]carbamate |
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| SMILES | C=C(NCCCC[C@@H](NC(=O)OC(C)(C)C)C(=O)NCCC=O)NC(=O)OC(C)(C)C |
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| InChI | InChI=1S/C21H38N4O6/c1-15(24-18(28)30-20(2,3)4)22-12-9-8-11-16(17(27)23-13-10-14-26)25-19(29)31-21(5,6)7/h14,16,22H,1,8-13H2,2-7H3,(H,23,27)(H,24,28)(H,25,29)/t16-/m1/s1 |
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| InChIKey | OWDOXQHIHAEHRP-MRXNPFEDSA-N |
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| XLogP | 2.34 |
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| TPSA | 134.86 Ų |
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| H-Bond Donors | 4 |
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| H-Bond Acceptors | 7 |
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| Rotatable Bonds | 12 |
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| Heavy Atoms | 31 |
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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 | 442.56 |
| LogP ≤ 5 | 2.34 |
| H-Bond Donors ≤ 5 | 4 |
| H-Bond Acceptors ≤ 10 | 7 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of tert-butyl N-[(2R)-6-[1-[(2-methylpropan-2-yl)oxycarbonylamino]ethenylamino]-1-oxo-1-(3-oxopropylamino)hexan-2-yl]carbamate?
The IUPAC name of tert-butyl N-[(2R)-6-[1-[(2-methylpropan-2-yl)oxycarbonylamino]ethenylamino]-1-oxo-1-(3-oxopropylamino)hexan-2-yl]carbamate (CID 118001769) is tert-butyl N-[(2R)-6-[1-[(2-methylpropan-2-yl)oxycarbonylamino]ethenylamino]-1-oxo-1-(3-oxopropylamino)hexan-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(2R)-6-[1-[(2-methylpropan-2-yl)oxycarbonylamino]ethenylamino]-1-oxo-1-(3-oxopropylamino)hexan-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[(2R)-6-[1-[(2-methylpropan-2-yl)oxycarbonylamino]ethenylamino]-1-oxo-1-(3-oxopropylamino)hexan-2-yl]carbamate is C=C(NCCCC[C@@H](NC(=O)OC(C)(C)C)C(=O)NCCC=O)NC(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-[(2R)-6-[1-[(2-methylpropan-2-yl)oxycarbonylamino]ethenylamino]-1-oxo-1-(3-oxopropylamino)hexan-2-yl]carbamate?
The InChIKey is OWDOXQHIHAEHRP-MRXNPFEDSA-N. The full InChI is InChI=1S/C21H38N4O6/c1-15(24-18(28)30-20(2,3)4)22-12-9-8-11-16(17(27)23-13-10-14-26)25-19(29)31-21(5,6)7/h14,16,22H,1,8-13H2,2-7H3,(H,23,27)(H,24,28)(H,25,29)/t16-/m1/s1.
What are the key properties of tert-butyl N-[(2R)-6-[1-[(2-methylpropan-2-yl)oxycarbonylamino]ethenylamino]-1-oxo-1-(3-oxopropylamino)hexan-2-yl]carbamate?
tert-butyl N-[(2R)-6-[1-[(2-methylpropan-2-yl)oxycarbonylamino]ethenylamino]-1-oxo-1-(3-oxopropylamino)hexan-2-yl]carbamate has a molecular weight of 442.56 g/mol, XLogP of 2.34, 12 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(2R)-6-[1-[(2-methylpropan-2-yl)oxycarbonylamino]ethenylamino]-1-oxo-1-(3-oxopropylamino)hexan-2-yl]carbamate is sourced from PubChem (CID 118001769), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).