About tert-butyl-[(2S)-3-(4-iodophenyl)-1-[2-(3-methyl-1-benzofuran-2-carbonyl)hydrazinyl]-1-oxopropan-2-yl]carbamic acid
tert-butyl-[(2S)-3-(4-iodophenyl)-1-[2-(3-methyl-1-benzofuran-2-carbonyl)hydrazinyl]-1-oxopropan-2-yl]carbamic acid (PubChem CID 146224697) has the molecular formula C24H26IN3O5
and a molecular weight of 563.39 g/mol. Its IUPAC name is tert-butyl-[(2S)-3-(4-iodophenyl)-1-[2-(3-methyl-1-benzofuran-2-carbonyl)hydrazinyl]-1-oxopropan-2-yl]carbamic acid.
Molecular Properties
| Compound Name | tert-butyl-[(2S)-3-(4-iodophenyl)-1-[2-(3-methyl-1-benzofuran-2-carbonyl)hydrazinyl]-1-oxopropan-2-yl]carbamic acid |
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| PubChem CID | 146224697 |
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| Molecular Formula | C24H26IN3O5 |
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| Molecular Weight | 563.39 g/mol |
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| Exact Mass | 563.09 |
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| IUPAC Name | tert-butyl-[(2S)-3-(4-iodophenyl)-1-[2-(3-methyl-1-benzofuran-2-carbonyl)hydrazinyl]-1-oxopropan-2-yl]carbamic acid |
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| SMILES | Cc1c(C(=O)NNC(=O)[C@H](Cc2ccc(I)cc2)N(C(=O)O)C(C)(C)C)oc2ccccc12 |
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| InChI | InChI=1S/C24H26IN3O5/c1-14-17-7-5-6-8-19(17)33-20(14)22(30)27-26-21(29)18(28(23(31)32)24(2,3)4)13-15-9-11-16(25)12-10-15/h5-12,18H,13H2,1-4H3,(H,26,29)(H,27,30)(H,31,32)/t18-/m0/s1 |
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| InChIKey | NVNCYAGAUHBTKK-SFHVURJKSA-N |
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| XLogP | 4.50 |
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| TPSA | 111.88 Ų |
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| H-Bond Donors | 3 |
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| H-Bond Acceptors | 4 |
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| Rotatable Bonds | 5 |
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| Heavy Atoms | 33 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 563.39 |
| LogP ≤ 5 | 4.50 |
| H-Bond Donors ≤ 5 | 3 |
| H-Bond Acceptors ≤ 10 | 4 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of tert-butyl-[(2S)-3-(4-iodophenyl)-1-[2-(3-methyl-1-benzofuran-2-carbonyl)hydrazinyl]-1-oxopropan-2-yl]carbamic acid?
The IUPAC name of tert-butyl-[(2S)-3-(4-iodophenyl)-1-[2-(3-methyl-1-benzofuran-2-carbonyl)hydrazinyl]-1-oxopropan-2-yl]carbamic acid (CID 146224697) is tert-butyl-[(2S)-3-(4-iodophenyl)-1-[2-(3-methyl-1-benzofuran-2-carbonyl)hydrazinyl]-1-oxopropan-2-yl]carbamic acid.
What is the SMILES notation for tert-butyl-[(2S)-3-(4-iodophenyl)-1-[2-(3-methyl-1-benzofuran-2-carbonyl)hydrazinyl]-1-oxopropan-2-yl]carbamic acid?
The canonical SMILES for tert-butyl-[(2S)-3-(4-iodophenyl)-1-[2-(3-methyl-1-benzofuran-2-carbonyl)hydrazinyl]-1-oxopropan-2-yl]carbamic acid is Cc1c(C(=O)NNC(=O)[C@H](Cc2ccc(I)cc2)N(C(=O)O)C(C)(C)C)oc2ccccc12.
What is the InChIKey of tert-butyl-[(2S)-3-(4-iodophenyl)-1-[2-(3-methyl-1-benzofuran-2-carbonyl)hydrazinyl]-1-oxopropan-2-yl]carbamic acid?
The InChIKey is NVNCYAGAUHBTKK-SFHVURJKSA-N. The full InChI is InChI=1S/C24H26IN3O5/c1-14-17-7-5-6-8-19(17)33-20(14)22(30)27-26-21(29)18(28(23(31)32)24(2,3)4)13-15-9-11-16(25)12-10-15/h5-12,18H,13H2,1-4H3,(H,26,29)(H,27,30)(H,31,32)/t18-/m0/s1.
What are the key properties of tert-butyl-[(2S)-3-(4-iodophenyl)-1-[2-(3-methyl-1-benzofuran-2-carbonyl)hydrazinyl]-1-oxopropan-2-yl]carbamic acid?
tert-butyl-[(2S)-3-(4-iodophenyl)-1-[2-(3-methyl-1-benzofuran-2-carbonyl)hydrazinyl]-1-oxopropan-2-yl]carbamic acid has a molecular weight of 563.39 g/mol, XLogP of 4.50, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl-[(2S)-3-(4-iodophenyl)-1-[2-(3-methyl-1-benzofuran-2-carbonyl)hydrazinyl]-1-oxopropan-2-yl]carbamic acid is sourced from PubChem (CID 146224697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).