About dimethyl (Z)-2-amino-3-[amino-[2-(5-bromo-2,3-difluorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]amino]but-2-enedioate
dimethyl (Z)-2-amino-3-[amino-[2-(5-bromo-2,3-difluorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]amino]but-2-enedioate (PubChem CID 137446657) has the molecular formula C19H25BrF2N4O6
and a molecular weight of 523.33 g/mol. Its IUPAC name is dimethyl (Z)-2-amino-3-[amino-[2-(5-bromo-2,3-difluorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]amino]but-2-enedioate.
Molecular Properties
| Compound Name | dimethyl (Z)-2-amino-3-[amino-[2-(5-bromo-2,3-difluorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]amino]but-2-enedioate |
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| PubChem CID | 137446657 |
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| Molecular Formula | C19H25BrF2N4O6 |
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| Molecular Weight | 523.33 g/mol |
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| Exact Mass | 522.09 |
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| IUPAC Name | dimethyl (Z)-2-amino-3-[amino-[2-(5-bromo-2,3-difluorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]amino]but-2-enedioate |
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| SMILES | COC(=O)/C(N)=C(\C(=O)OC)N(N)CC(NC(=O)OC(C)(C)C)c1cc(Br)cc(F)c1F |
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| InChI | InChI=1S/C19H25BrF2N4O6/c1-19(2,3)32-18(29)25-12(10-6-9(20)7-11(21)13(10)22)8-26(24)15(17(28)31-5)14(23)16(27)30-4/h6-7,12H,8,23-24H2,1-5H3,(H,25,29)/b15-14- |
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| InChIKey | TXLRUTFMDLVVRX-PFONDFGASA-N |
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| XLogP | 1.99 |
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| TPSA | 146.21 Ų |
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| H-Bond Donors | 3 |
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| H-Bond Acceptors | 9 |
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| Rotatable Bonds | 7 |
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| Heavy Atoms | 32 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 523.33 |
| LogP ≤ 5 | 1.99 |
| H-Bond Donors ≤ 5 | 3 |
| H-Bond Acceptors ≤ 10 | 9 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', '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 dimethyl (Z)-2-amino-3-[amino-[2-(5-bromo-2,3-difluorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]amino]but-2-enedioate?
The IUPAC name of dimethyl (Z)-2-amino-3-[amino-[2-(5-bromo-2,3-difluorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]amino]but-2-enedioate (CID 137446657) is dimethyl (Z)-2-amino-3-[amino-[2-(5-bromo-2,3-difluorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]amino]but-2-enedioate.
What is the SMILES notation for dimethyl (Z)-2-amino-3-[amino-[2-(5-bromo-2,3-difluorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]amino]but-2-enedioate?
The canonical SMILES for dimethyl (Z)-2-amino-3-[amino-[2-(5-bromo-2,3-difluorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]amino]but-2-enedioate is COC(=O)/C(N)=C(\C(=O)OC)N(N)CC(NC(=O)OC(C)(C)C)c1cc(Br)cc(F)c1F.
What is the InChIKey of dimethyl (Z)-2-amino-3-[amino-[2-(5-bromo-2,3-difluorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]amino]but-2-enedioate?
The InChIKey is TXLRUTFMDLVVRX-PFONDFGASA-N. The full InChI is InChI=1S/C19H25BrF2N4O6/c1-19(2,3)32-18(29)25-12(10-6-9(20)7-11(21)13(10)22)8-26(24)15(17(28)31-5)14(23)16(27)30-4/h6-7,12H,8,23-24H2,1-5H3,(H,25,29)/b15-14-.
What are the key properties of dimethyl (Z)-2-amino-3-[amino-[2-(5-bromo-2,3-difluorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]amino]but-2-enedioate?
dimethyl (Z)-2-amino-3-[amino-[2-(5-bromo-2,3-difluorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]amino]but-2-enedioate has a molecular weight of 523.33 g/mol, XLogP of 1.99, 7 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl (Z)-2-amino-3-[amino-[2-(5-bromo-2,3-difluorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]amino]but-2-enedioate is sourced from PubChem (CID 137446657), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).