About tert-butyl (E)-2-amino-3-butoxy-4-oxo-4-[3-[1-[4-(trifluoromethyl)phenyl]cyclopentyl]prop-1-en-2-ylamino]but-2-enoate
tert-butyl (E)-2-amino-3-butoxy-4-oxo-4-[3-[1-[4-(trifluoromethyl)phenyl]cyclopentyl]prop-1-en-2-ylamino]but-2-enoate (PubChem CID 90290053) has the molecular formula C27H37F3N2O4
and a molecular weight of 510.60 g/mol. Its IUPAC name is tert-butyl (E)-2-amino-3-butoxy-4-oxo-4-[3-[1-[4-(trifluoromethyl)phenyl]cyclopentyl]prop-1-en-2-ylamino]but-2-enoate.
Molecular Properties
| Compound Name | tert-butyl (E)-2-amino-3-butoxy-4-oxo-4-[3-[1-[4-(trifluoromethyl)phenyl]cyclopentyl]prop-1-en-2-ylamino]but-2-enoate |
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| PubChem CID | 90290053 |
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| Molecular Formula | C27H37F3N2O4 |
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| Molecular Weight | 510.60 g/mol |
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| Exact Mass | 510.27 |
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| IUPAC Name | tert-butyl (E)-2-amino-3-butoxy-4-oxo-4-[3-[1-[4-(trifluoromethyl)phenyl]cyclopentyl]prop-1-en-2-ylamino]but-2-enoate |
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| SMILES | C=C(CC1(c2ccc(C(F)(F)F)cc2)CCCC1)NC(=O)/C(OCCCC)=C(\N)C(=O)OC(C)(C)C |
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| InChI | InChI=1S/C27H37F3N2O4/c1-6-7-16-35-22(21(31)24(34)36-25(3,4)5)23(33)32-18(2)17-26(14-8-9-15-26)19-10-12-20(13-11-19)27(28,29)30/h10-13H,2,6-9,14-17,31H2,1,3-5H3,(H,32,33)/b22-21+ |
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| InChIKey | LQLBTWXBVZRAPG-QURGRASLSA-N |
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| XLogP | 5.87 |
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| TPSA | 90.65 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 5 |
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| Rotatable Bonds | 10 |
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| Heavy Atoms | 36 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 510.60 |
| LogP ≤ 5 | 5.87 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 5 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of tert-butyl (E)-2-amino-3-butoxy-4-oxo-4-[3-[1-[4-(trifluoromethyl)phenyl]cyclopentyl]prop-1-en-2-ylamino]but-2-enoate?
The IUPAC name of tert-butyl (E)-2-amino-3-butoxy-4-oxo-4-[3-[1-[4-(trifluoromethyl)phenyl]cyclopentyl]prop-1-en-2-ylamino]but-2-enoate (CID 90290053) is tert-butyl (E)-2-amino-3-butoxy-4-oxo-4-[3-[1-[4-(trifluoromethyl)phenyl]cyclopentyl]prop-1-en-2-ylamino]but-2-enoate.
What is the SMILES notation for tert-butyl (E)-2-amino-3-butoxy-4-oxo-4-[3-[1-[4-(trifluoromethyl)phenyl]cyclopentyl]prop-1-en-2-ylamino]but-2-enoate?
The canonical SMILES for tert-butyl (E)-2-amino-3-butoxy-4-oxo-4-[3-[1-[4-(trifluoromethyl)phenyl]cyclopentyl]prop-1-en-2-ylamino]but-2-enoate is C=C(CC1(c2ccc(C(F)(F)F)cc2)CCCC1)NC(=O)/C(OCCCC)=C(\N)C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl (E)-2-amino-3-butoxy-4-oxo-4-[3-[1-[4-(trifluoromethyl)phenyl]cyclopentyl]prop-1-en-2-ylamino]but-2-enoate?
The InChIKey is LQLBTWXBVZRAPG-QURGRASLSA-N. The full InChI is InChI=1S/C27H37F3N2O4/c1-6-7-16-35-22(21(31)24(34)36-25(3,4)5)23(33)32-18(2)17-26(14-8-9-15-26)19-10-12-20(13-11-19)27(28,29)30/h10-13H,2,6-9,14-17,31H2,1,3-5H3,(H,32,33)/b22-21+.
What are the key properties of tert-butyl (E)-2-amino-3-butoxy-4-oxo-4-[3-[1-[4-(trifluoromethyl)phenyl]cyclopentyl]prop-1-en-2-ylamino]but-2-enoate?
tert-butyl (E)-2-amino-3-butoxy-4-oxo-4-[3-[1-[4-(trifluoromethyl)phenyl]cyclopentyl]prop-1-en-2-ylamino]but-2-enoate has a molecular weight of 510.60 g/mol, XLogP of 5.87, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (E)-2-amino-3-butoxy-4-oxo-4-[3-[1-[4-(trifluoromethyl)phenyl]cyclopentyl]prop-1-en-2-ylamino]but-2-enoate is sourced from PubChem (CID 90290053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).