About 2-[(2-methylpropan-2-yl)oxycarbonyl-[2-[[2-nitro-4-(trifluoromethyl)phenyl]sulfonylamino]ethyl]amino]acetic acid
2-[(2-methylpropan-2-yl)oxycarbonyl-[2-[[2-nitro-4-(trifluoromethyl)phenyl]sulfonylamino]ethyl]amino]acetic acid (PubChem CID 22222363) has the molecular formula C16H20F3N3O8S
and a molecular weight of 471.41 g/mol. Its IUPAC name is 2-[(2-methylpropan-2-yl)oxycarbonyl-[2-[[2-nitro-4-(trifluoromethyl)phenyl]sulfonylamino]ethyl]amino]acetic acid.
Molecular Properties
| Compound Name | 2-[(2-methylpropan-2-yl)oxycarbonyl-[2-[[2-nitro-4-(trifluoromethyl)phenyl]sulfonylamino]ethyl]amino]acetic acid |
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| PubChem CID | 22222363 |
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| Molecular Formula | C16H20F3N3O8S |
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| Molecular Weight | 471.41 g/mol |
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| Exact Mass | 471.09 |
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| IUPAC Name | 2-[(2-methylpropan-2-yl)oxycarbonyl-[2-[[2-nitro-4-(trifluoromethyl)phenyl]sulfonylamino]ethyl]amino]acetic acid |
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| SMILES | CC(C)(C)OC(=O)N(CCNS(=O)(=O)c1ccc(C(F)(F)F)cc1[N+](=O)[O-])CC(=O)O |
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| InChI | InChI=1S/C16H20F3N3O8S/c1-15(2,3)30-14(25)21(9-13(23)24)7-6-20-31(28,29)12-5-4-10(16(17,18)19)8-11(12)22(26)27/h4-5,8,20H,6-7,9H2,1-3H3,(H,23,24) |
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| InChIKey | MHTFRXANUGOTFM-UHFFFAOYSA-N |
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| XLogP | 2.21 |
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| TPSA | 156.15 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 | 31 |
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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 | 471.41 |
| LogP ≤ 5 | 2.21 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 7 |
Computed Properties (RDKit)
| Structural Alerts | {'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 2-[(2-methylpropan-2-yl)oxycarbonyl-[2-[[2-nitro-4-(trifluoromethyl)phenyl]sulfonylamino]ethyl]amino]acetic acid?
The IUPAC name of 2-[(2-methylpropan-2-yl)oxycarbonyl-[2-[[2-nitro-4-(trifluoromethyl)phenyl]sulfonylamino]ethyl]amino]acetic acid (CID 22222363) is 2-[(2-methylpropan-2-yl)oxycarbonyl-[2-[[2-nitro-4-(trifluoromethyl)phenyl]sulfonylamino]ethyl]amino]acetic acid.
What is the SMILES notation for 2-[(2-methylpropan-2-yl)oxycarbonyl-[2-[[2-nitro-4-(trifluoromethyl)phenyl]sulfonylamino]ethyl]amino]acetic acid?
The canonical SMILES for 2-[(2-methylpropan-2-yl)oxycarbonyl-[2-[[2-nitro-4-(trifluoromethyl)phenyl]sulfonylamino]ethyl]amino]acetic acid is CC(C)(C)OC(=O)N(CCNS(=O)(=O)c1ccc(C(F)(F)F)cc1[N+](=O)[O-])CC(=O)O.
What is the InChIKey of 2-[(2-methylpropan-2-yl)oxycarbonyl-[2-[[2-nitro-4-(trifluoromethyl)phenyl]sulfonylamino]ethyl]amino]acetic acid?
The InChIKey is MHTFRXANUGOTFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20F3N3O8S/c1-15(2,3)30-14(25)21(9-13(23)24)7-6-20-31(28,29)12-5-4-10(16(17,18)19)8-11(12)22(26)27/h4-5,8,20H,6-7,9H2,1-3H3,(H,23,24).
What are the key properties of 2-[(2-methylpropan-2-yl)oxycarbonyl-[2-[[2-nitro-4-(trifluoromethyl)phenyl]sulfonylamino]ethyl]amino]acetic acid?
2-[(2-methylpropan-2-yl)oxycarbonyl-[2-[[2-nitro-4-(trifluoromethyl)phenyl]sulfonylamino]ethyl]amino]acetic acid has a molecular weight of 471.41 g/mol, XLogP of 2.21, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-methylpropan-2-yl)oxycarbonyl-[2-[[2-nitro-4-(trifluoromethyl)phenyl]sulfonylamino]ethyl]amino]acetic acid is sourced from PubChem (CID 22222363), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).