About tert-butyl (2R)-2-[[(2R)-2-[[(2S)-6-acetamido-2-[(2-iodoacetyl)amino]hexanoyl]amino]propanoyl]amino]propanoate
tert-butyl (2R)-2-[[(2R)-2-[[(2S)-6-acetamido-2-[(2-iodoacetyl)amino]hexanoyl]amino]propanoyl]amino]propanoate (PubChem CID 90680363) has the molecular formula C20H35IN4O6
and a molecular weight of 554.43 g/mol. Its IUPAC name is tert-butyl (2R)-2-[[(2R)-2-[[(2S)-6-acetamido-2-[(2-iodoacetyl)amino]hexanoyl]amino]propanoyl]amino]propanoate.
Molecular Properties
| Compound Name | tert-butyl (2R)-2-[[(2R)-2-[[(2S)-6-acetamido-2-[(2-iodoacetyl)amino]hexanoyl]amino]propanoyl]amino]propanoate |
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| PubChem CID | 90680363 |
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| Molecular Formula | C20H35IN4O6 |
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| Molecular Weight | 554.43 g/mol |
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| Exact Mass | 554.16 |
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| IUPAC Name | tert-butyl (2R)-2-[[(2R)-2-[[(2S)-6-acetamido-2-[(2-iodoacetyl)amino]hexanoyl]amino]propanoyl]amino]propanoate |
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| SMILES | CC(=O)NCCCC[C@H](NC(=O)CI)C(=O)N[C@H](C)C(=O)N[C@H](C)C(=O)OC(C)(C)C |
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| InChI | InChI=1S/C20H35IN4O6/c1-12(17(28)24-13(2)19(30)31-20(4,5)6)23-18(29)15(25-16(27)11-21)9-7-8-10-22-14(3)26/h12-13,15H,7-11H2,1-6H3,(H,22,26)(H,23,29)(H,24,28)(H,25,27)/t12-,13-,15+/m1/s1 |
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| InChIKey | AKZBWQWMBKEFRE-NFAWXSAZSA-N |
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| XLogP | 0.56 |
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| TPSA | 142.70 Ų |
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| H-Bond Donors | 4 |
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| H-Bond Acceptors | 6 |
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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
1 violation
| Rule | Value |
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| MW ≤ 500 | 554.43 |
| LogP ≤ 5 | 0.56 |
| H-Bond Donors ≤ 5 | 4 |
| H-Bond Acceptors ≤ 10 | 6 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of tert-butyl (2R)-2-[[(2R)-2-[[(2S)-6-acetamido-2-[(2-iodoacetyl)amino]hexanoyl]amino]propanoyl]amino]propanoate?
The IUPAC name of tert-butyl (2R)-2-[[(2R)-2-[[(2S)-6-acetamido-2-[(2-iodoacetyl)amino]hexanoyl]amino]propanoyl]amino]propanoate (CID 90680363) is tert-butyl (2R)-2-[[(2R)-2-[[(2S)-6-acetamido-2-[(2-iodoacetyl)amino]hexanoyl]amino]propanoyl]amino]propanoate.
What is the SMILES notation for tert-butyl (2R)-2-[[(2R)-2-[[(2S)-6-acetamido-2-[(2-iodoacetyl)amino]hexanoyl]amino]propanoyl]amino]propanoate?
The canonical SMILES for tert-butyl (2R)-2-[[(2R)-2-[[(2S)-6-acetamido-2-[(2-iodoacetyl)amino]hexanoyl]amino]propanoyl]amino]propanoate is CC(=O)NCCCC[C@H](NC(=O)CI)C(=O)N[C@H](C)C(=O)N[C@H](C)C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl (2R)-2-[[(2R)-2-[[(2S)-6-acetamido-2-[(2-iodoacetyl)amino]hexanoyl]amino]propanoyl]amino]propanoate?
The InChIKey is AKZBWQWMBKEFRE-NFAWXSAZSA-N. The full InChI is InChI=1S/C20H35IN4O6/c1-12(17(28)24-13(2)19(30)31-20(4,5)6)23-18(29)15(25-16(27)11-21)9-7-8-10-22-14(3)26/h12-13,15H,7-11H2,1-6H3,(H,22,26)(H,23,29)(H,24,28)(H,25,27)/t12-,13-,15+/m1/s1.
What are the key properties of tert-butyl (2R)-2-[[(2R)-2-[[(2S)-6-acetamido-2-[(2-iodoacetyl)amino]hexanoyl]amino]propanoyl]amino]propanoate?
tert-butyl (2R)-2-[[(2R)-2-[[(2S)-6-acetamido-2-[(2-iodoacetyl)amino]hexanoyl]amino]propanoyl]amino]propanoate has a molecular weight of 554.43 g/mol, XLogP of 0.56, 12 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2R)-2-[[(2R)-2-[[(2S)-6-acetamido-2-[(2-iodoacetyl)amino]hexanoyl]amino]propanoyl]amino]propanoate is sourced from PubChem (CID 90680363), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).