About (2S)-6-amino-2-[(2-methylpropan-2-yl)oxycarbonyl-[[1-[(2-methylpropan-2-yl)oxycarbonyl]indol-3-yl]methyl]amino]hexanoic acid
(2S)-6-amino-2-[(2-methylpropan-2-yl)oxycarbonyl-[[1-[(2-methylpropan-2-yl)oxycarbonyl]indol-3-yl]methyl]amino]hexanoic acid (PubChem CID 134231622) has the molecular formula C25H37N3O6
and a molecular weight of 475.59 g/mol. Its IUPAC name is (2S)-6-amino-2-[(2-methylpropan-2-yl)oxycarbonyl-[[1-[(2-methylpropan-2-yl)oxycarbonyl]indol-3-yl]methyl]amino]hexanoic acid.
Molecular Properties
| Compound Name | (2S)-6-amino-2-[(2-methylpropan-2-yl)oxycarbonyl-[[1-[(2-methylpropan-2-yl)oxycarbonyl]indol-3-yl]methyl]amino]hexanoic acid |
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| PubChem CID | 134231622 |
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| Molecular Formula | C25H37N3O6 |
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| Molecular Weight | 475.59 g/mol |
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| Exact Mass | 475.27 |
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| IUPAC Name | (2S)-6-amino-2-[(2-methylpropan-2-yl)oxycarbonyl-[[1-[(2-methylpropan-2-yl)oxycarbonyl]indol-3-yl]methyl]amino]hexanoic acid |
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| SMILES | CC(C)(C)OC(=O)N(Cc1cn(C(=O)OC(C)(C)C)c2ccccc12)[C@@H](CCCCN)C(=O)O |
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| InChI | InChI=1S/C25H37N3O6/c1-24(2,3)33-22(31)27-15-17(18-11-7-8-12-19(18)27)16-28(23(32)34-25(4,5)6)20(21(29)30)13-9-10-14-26/h7-8,11-12,15,20H,9-10,13-14,16,26H2,1-6H3,(H,29,30)/t20-/m0/s1 |
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| InChIKey | WXSHZKHGRFYRGG-FQEVSTJZSA-N |
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| XLogP | 4.74 |
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| TPSA | 124.09 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 7 |
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| Rotatable Bonds | 8 |
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| Heavy Atoms | 34 |
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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 | 475.59 |
| LogP ≤ 5 | 4.74 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 7 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of (2S)-6-amino-2-[(2-methylpropan-2-yl)oxycarbonyl-[[1-[(2-methylpropan-2-yl)oxycarbonyl]indol-3-yl]methyl]amino]hexanoic acid?
The IUPAC name of (2S)-6-amino-2-[(2-methylpropan-2-yl)oxycarbonyl-[[1-[(2-methylpropan-2-yl)oxycarbonyl]indol-3-yl]methyl]amino]hexanoic acid (CID 134231622) is (2S)-6-amino-2-[(2-methylpropan-2-yl)oxycarbonyl-[[1-[(2-methylpropan-2-yl)oxycarbonyl]indol-3-yl]methyl]amino]hexanoic acid.
What is the SMILES notation for (2S)-6-amino-2-[(2-methylpropan-2-yl)oxycarbonyl-[[1-[(2-methylpropan-2-yl)oxycarbonyl]indol-3-yl]methyl]amino]hexanoic acid?
The canonical SMILES for (2S)-6-amino-2-[(2-methylpropan-2-yl)oxycarbonyl-[[1-[(2-methylpropan-2-yl)oxycarbonyl]indol-3-yl]methyl]amino]hexanoic acid is CC(C)(C)OC(=O)N(Cc1cn(C(=O)OC(C)(C)C)c2ccccc12)[C@@H](CCCCN)C(=O)O.
What is the InChIKey of (2S)-6-amino-2-[(2-methylpropan-2-yl)oxycarbonyl-[[1-[(2-methylpropan-2-yl)oxycarbonyl]indol-3-yl]methyl]amino]hexanoic acid?
The InChIKey is WXSHZKHGRFYRGG-FQEVSTJZSA-N. The full InChI is InChI=1S/C25H37N3O6/c1-24(2,3)33-22(31)27-15-17(18-11-7-8-12-19(18)27)16-28(23(32)34-25(4,5)6)20(21(29)30)13-9-10-14-26/h7-8,11-12,15,20H,9-10,13-14,16,26H2,1-6H3,(H,29,30)/t20-/m0/s1.
What are the key properties of (2S)-6-amino-2-[(2-methylpropan-2-yl)oxycarbonyl-[[1-[(2-methylpropan-2-yl)oxycarbonyl]indol-3-yl]methyl]amino]hexanoic acid?
(2S)-6-amino-2-[(2-methylpropan-2-yl)oxycarbonyl-[[1-[(2-methylpropan-2-yl)oxycarbonyl]indol-3-yl]methyl]amino]hexanoic acid has a molecular weight of 475.59 g/mol, XLogP of 4.74, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-6-amino-2-[(2-methylpropan-2-yl)oxycarbonyl-[[1-[(2-methylpropan-2-yl)oxycarbonyl]indol-3-yl]methyl]amino]hexanoic acid is sourced from PubChem (CID 134231622), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).