About [[(1S)-1-(4-ethyl-1,3-thiazol-2-yl)-2-(4-nitrophenyl)ethyl]amino]-[(2S)-3-methyl-1-oxobutan-2-yl]carbamic acid
[[(1S)-1-(4-ethyl-1,3-thiazol-2-yl)-2-(4-nitrophenyl)ethyl]amino]-[(2S)-3-methyl-1-oxobutan-2-yl]carbamic acid (PubChem CID 90427788) has the molecular formula C19H24N4O5S
and a molecular weight of 420.49 g/mol. Its IUPAC name is [[(1S)-1-(4-ethyl-1,3-thiazol-2-yl)-2-(4-nitrophenyl)ethyl]amino]-[(2S)-3-methyl-1-oxobutan-2-yl]carbamic acid.
Molecular Properties
| Compound Name | [[(1S)-1-(4-ethyl-1,3-thiazol-2-yl)-2-(4-nitrophenyl)ethyl]amino]-[(2S)-3-methyl-1-oxobutan-2-yl]carbamic acid |
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| PubChem CID | 90427788 |
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| Molecular Formula | C19H24N4O5S |
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| Molecular Weight | 420.49 g/mol |
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| Exact Mass | 420.15 |
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| IUPAC Name | [[(1S)-1-(4-ethyl-1,3-thiazol-2-yl)-2-(4-nitrophenyl)ethyl]amino]-[(2S)-3-methyl-1-oxobutan-2-yl]carbamic acid |
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| SMILES | CCc1csc([C@H](Cc2ccc([N+](=O)[O-])cc2)NN(C(=O)O)[C@H](C=O)C(C)C)n1 |
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| InChI | InChI=1S/C19H24N4O5S/c1-4-14-11-29-18(20-14)16(9-13-5-7-15(8-6-13)23(27)28)21-22(19(25)26)17(10-24)12(2)3/h5-8,10-12,16-17,21H,4,9H2,1-3H3,(H,25,26)/t16-,17+/m0/s1 |
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| InChIKey | IQEAJJLHFSOFOS-DLBZAZTESA-N |
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| XLogP | 3.61 |
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| TPSA | 125.67 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 7 |
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| Rotatable Bonds | 10 |
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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 | 420.49 |
| LogP ≤ 5 | 3.61 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 7 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', '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 [[(1S)-1-(4-ethyl-1,3-thiazol-2-yl)-2-(4-nitrophenyl)ethyl]amino]-[(2S)-3-methyl-1-oxobutan-2-yl]carbamic acid?
The IUPAC name of [[(1S)-1-(4-ethyl-1,3-thiazol-2-yl)-2-(4-nitrophenyl)ethyl]amino]-[(2S)-3-methyl-1-oxobutan-2-yl]carbamic acid (CID 90427788) is [[(1S)-1-(4-ethyl-1,3-thiazol-2-yl)-2-(4-nitrophenyl)ethyl]amino]-[(2S)-3-methyl-1-oxobutan-2-yl]carbamic acid.
What is the SMILES notation for [[(1S)-1-(4-ethyl-1,3-thiazol-2-yl)-2-(4-nitrophenyl)ethyl]amino]-[(2S)-3-methyl-1-oxobutan-2-yl]carbamic acid?
The canonical SMILES for [[(1S)-1-(4-ethyl-1,3-thiazol-2-yl)-2-(4-nitrophenyl)ethyl]amino]-[(2S)-3-methyl-1-oxobutan-2-yl]carbamic acid is CCc1csc([C@H](Cc2ccc([N+](=O)[O-])cc2)NN(C(=O)O)[C@H](C=O)C(C)C)n1.
What is the InChIKey of [[(1S)-1-(4-ethyl-1,3-thiazol-2-yl)-2-(4-nitrophenyl)ethyl]amino]-[(2S)-3-methyl-1-oxobutan-2-yl]carbamic acid?
The InChIKey is IQEAJJLHFSOFOS-DLBZAZTESA-N. The full InChI is InChI=1S/C19H24N4O5S/c1-4-14-11-29-18(20-14)16(9-13-5-7-15(8-6-13)23(27)28)21-22(19(25)26)17(10-24)12(2)3/h5-8,10-12,16-17,21H,4,9H2,1-3H3,(H,25,26)/t16-,17+/m0/s1.
What are the key properties of [[(1S)-1-(4-ethyl-1,3-thiazol-2-yl)-2-(4-nitrophenyl)ethyl]amino]-[(2S)-3-methyl-1-oxobutan-2-yl]carbamic acid?
[[(1S)-1-(4-ethyl-1,3-thiazol-2-yl)-2-(4-nitrophenyl)ethyl]amino]-[(2S)-3-methyl-1-oxobutan-2-yl]carbamic acid has a molecular weight of 420.49 g/mol, XLogP of 3.61, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [[(1S)-1-(4-ethyl-1,3-thiazol-2-yl)-2-(4-nitrophenyl)ethyl]amino]-[(2S)-3-methyl-1-oxobutan-2-yl]carbamic acid is sourced from PubChem (CID 90427788), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).