About tert-butyl (2S)-4-methyl-2-[[2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]acetyl]amino]pent-4-enoate
tert-butyl (2S)-4-methyl-2-[[2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]acetyl]amino]pent-4-enoate (PubChem CID 135029416) has the molecular formula C20H35N3O6
and a molecular weight of 413.52 g/mol. Its IUPAC name is tert-butyl (2S)-4-methyl-2-[[2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]acetyl]amino]pent-4-enoate.
Molecular Properties
| Compound Name | tert-butyl (2S)-4-methyl-2-[[2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]acetyl]amino]pent-4-enoate |
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| PubChem CID | 135029416 |
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| Molecular Formula | C20H35N3O6 |
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| Molecular Weight | 413.52 g/mol |
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| Exact Mass | 413.25 |
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| IUPAC Name | tert-butyl (2S)-4-methyl-2-[[2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]acetyl]amino]pent-4-enoate |
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| SMILES | C=C(C)C[C@H](NC(=O)CNC(=O)[C@H](C)NC(=O)OC(C)(C)C)C(=O)OC(C)(C)C |
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| InChI | InChI=1S/C20H35N3O6/c1-12(2)10-14(17(26)28-19(4,5)6)23-15(24)11-21-16(25)13(3)22-18(27)29-20(7,8)9/h13-14H,1,10-11H2,2-9H3,(H,21,25)(H,22,27)(H,23,24)/t13-,14-/m0/s1 |
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| InChIKey | KWZVDQFIRLSBIL-KBPBESRZSA-N |
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| XLogP | 1.81 |
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| TPSA | 122.83 Ų |
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| H-Bond Donors | 3 |
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| H-Bond Acceptors | 6 |
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| Rotatable Bonds | 8 |
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| Heavy Atoms | 29 |
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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 | 413.52 |
| LogP ≤ 5 | 1.81 |
| H-Bond Donors ≤ 5 | 3 |
| H-Bond Acceptors ≤ 10 | 6 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'isolated_alkene', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of tert-butyl (2S)-4-methyl-2-[[2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]acetyl]amino]pent-4-enoate?
The IUPAC name of tert-butyl (2S)-4-methyl-2-[[2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]acetyl]amino]pent-4-enoate (CID 135029416) is tert-butyl (2S)-4-methyl-2-[[2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]acetyl]amino]pent-4-enoate.
What is the SMILES notation for tert-butyl (2S)-4-methyl-2-[[2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]acetyl]amino]pent-4-enoate?
The canonical SMILES for tert-butyl (2S)-4-methyl-2-[[2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]acetyl]amino]pent-4-enoate is C=C(C)C[C@H](NC(=O)CNC(=O)[C@H](C)NC(=O)OC(C)(C)C)C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl (2S)-4-methyl-2-[[2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]acetyl]amino]pent-4-enoate?
The InChIKey is KWZVDQFIRLSBIL-KBPBESRZSA-N. The full InChI is InChI=1S/C20H35N3O6/c1-12(2)10-14(17(26)28-19(4,5)6)23-15(24)11-21-16(25)13(3)22-18(27)29-20(7,8)9/h13-14H,1,10-11H2,2-9H3,(H,21,25)(H,22,27)(H,23,24)/t13-,14-/m0/s1.
What are the key properties of tert-butyl (2S)-4-methyl-2-[[2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]acetyl]amino]pent-4-enoate?
tert-butyl (2S)-4-methyl-2-[[2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]acetyl]amino]pent-4-enoate has a molecular weight of 413.52 g/mol, XLogP of 1.81, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S)-4-methyl-2-[[2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]acetyl]amino]pent-4-enoate is sourced from PubChem (CID 135029416), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).