About 3-amino-2-[(2-methylpropan-2-yl)oxycarbonyl]-4-[1-[2-(3-phenyl-1,2-oxazol-5-yl)ethyl]indol-3-yl]butanoic acid
3-amino-2-[(2-methylpropan-2-yl)oxycarbonyl]-4-[1-[2-(3-phenyl-1,2-oxazol-5-yl)ethyl]indol-3-yl]butanoic acid (PubChem CID 174615435) has the molecular formula C28H31N3O5
and a molecular weight of 489.57 g/mol. Its IUPAC name is 3-amino-2-[(2-methylpropan-2-yl)oxycarbonyl]-4-[1-[2-(3-phenyl-1,2-oxazol-5-yl)ethyl]indol-3-yl]butanoic acid.
Molecular Properties
| Compound Name | 3-amino-2-[(2-methylpropan-2-yl)oxycarbonyl]-4-[1-[2-(3-phenyl-1,2-oxazol-5-yl)ethyl]indol-3-yl]butanoic acid |
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| PubChem CID | 174615435 |
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| Molecular Formula | C28H31N3O5 |
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| Molecular Weight | 489.57 g/mol |
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| Exact Mass | 489.23 |
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| IUPAC Name | 3-amino-2-[(2-methylpropan-2-yl)oxycarbonyl]-4-[1-[2-(3-phenyl-1,2-oxazol-5-yl)ethyl]indol-3-yl]butanoic acid |
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| SMILES | CC(C)(C)OC(=O)C(C(=O)O)C(N)Cc1cn(CCc2cc(-c3ccccc3)no2)c2ccccc12 |
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| InChI | InChI=1S/C28H31N3O5/c1-28(2,3)35-27(34)25(26(32)33)22(29)15-19-17-31(24-12-8-7-11-21(19)24)14-13-20-16-23(30-36-20)18-9-5-4-6-10-18/h4-12,16-17,22,25H,13-15,29H2,1-3H3,(H,32,33) |
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| InChIKey | DDDGGCLRPLIPJI-UHFFFAOYSA-N |
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| XLogP | 4.45 |
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| TPSA | 120.58 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 7 |
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| Rotatable Bonds | 9 |
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| Heavy Atoms | 36 |
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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 | 489.57 |
| LogP ≤ 5 | 4.45 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 7 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of 3-amino-2-[(2-methylpropan-2-yl)oxycarbonyl]-4-[1-[2-(3-phenyl-1,2-oxazol-5-yl)ethyl]indol-3-yl]butanoic acid?
The IUPAC name of 3-amino-2-[(2-methylpropan-2-yl)oxycarbonyl]-4-[1-[2-(3-phenyl-1,2-oxazol-5-yl)ethyl]indol-3-yl]butanoic acid (CID 174615435) is 3-amino-2-[(2-methylpropan-2-yl)oxycarbonyl]-4-[1-[2-(3-phenyl-1,2-oxazol-5-yl)ethyl]indol-3-yl]butanoic acid.
What is the SMILES notation for 3-amino-2-[(2-methylpropan-2-yl)oxycarbonyl]-4-[1-[2-(3-phenyl-1,2-oxazol-5-yl)ethyl]indol-3-yl]butanoic acid?
The canonical SMILES for 3-amino-2-[(2-methylpropan-2-yl)oxycarbonyl]-4-[1-[2-(3-phenyl-1,2-oxazol-5-yl)ethyl]indol-3-yl]butanoic acid is CC(C)(C)OC(=O)C(C(=O)O)C(N)Cc1cn(CCc2cc(-c3ccccc3)no2)c2ccccc12.
What is the InChIKey of 3-amino-2-[(2-methylpropan-2-yl)oxycarbonyl]-4-[1-[2-(3-phenyl-1,2-oxazol-5-yl)ethyl]indol-3-yl]butanoic acid?
The InChIKey is DDDGGCLRPLIPJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31N3O5/c1-28(2,3)35-27(34)25(26(32)33)22(29)15-19-17-31(24-12-8-7-11-21(19)24)14-13-20-16-23(30-36-20)18-9-5-4-6-10-18/h4-12,16-17,22,25H,13-15,29H2,1-3H3,(H,32,33).
What are the key properties of 3-amino-2-[(2-methylpropan-2-yl)oxycarbonyl]-4-[1-[2-(3-phenyl-1,2-oxazol-5-yl)ethyl]indol-3-yl]butanoic acid?
3-amino-2-[(2-methylpropan-2-yl)oxycarbonyl]-4-[1-[2-(3-phenyl-1,2-oxazol-5-yl)ethyl]indol-3-yl]butanoic acid has a molecular weight of 489.57 g/mol, XLogP of 4.45, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-2-[(2-methylpropan-2-yl)oxycarbonyl]-4-[1-[2-(3-phenyl-1,2-oxazol-5-yl)ethyl]indol-3-yl]butanoic acid is sourced from PubChem (CID 174615435), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).