About 1,1-bis(4-tert-butylphenyl)prop-1-en-2-yl (2S)-2-[(4-methoxy-3-propanoyloxypyridine-2-carbonyl)amino]propanoate
1,1-bis(4-tert-butylphenyl)prop-1-en-2-yl (2S)-2-[(4-methoxy-3-propanoyloxypyridine-2-carbonyl)amino]propanoate (PubChem CID 177338315) has the molecular formula C36H44N2O6
and a molecular weight of 600.76 g/mol. Its IUPAC name is 1,1-bis(4-tert-butylphenyl)prop-1-en-2-yl (2S)-2-[(4-methoxy-3-propanoyloxypyridine-2-carbonyl)amino]propanoate.
Molecular Properties
| Compound Name | 1,1-bis(4-tert-butylphenyl)prop-1-en-2-yl (2S)-2-[(4-methoxy-3-propanoyloxypyridine-2-carbonyl)amino]propanoate |
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| PubChem CID | 177338315 |
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| Molecular Formula | C36H44N2O6 |
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| Molecular Weight | 600.76 g/mol |
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| Exact Mass | 600.32 |
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| IUPAC Name | 1,1-bis(4-tert-butylphenyl)prop-1-en-2-yl (2S)-2-[(4-methoxy-3-propanoyloxypyridine-2-carbonyl)amino]propanoate |
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| SMILES | CCC(=O)Oc1c(OC)ccnc1C(=O)N[C@@H](C)C(=O)OC(C)=C(c1ccc(C(C)(C)C)cc1)c1ccc(C(C)(C)C)cc1 |
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| InChI | InChI=1S/C36H44N2O6/c1-11-29(39)44-32-28(42-10)20-21-37-31(32)33(40)38-22(2)34(41)43-23(3)30(24-12-16-26(17-13-24)35(4,5)6)25-14-18-27(19-15-25)36(7,8)9/h12-22H,11H2,1-10H3,(H,38,40)/t22-/m0/s1 |
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| InChIKey | PGLVEHGJVLXZER-QFIPXVFZSA-N |
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| XLogP | 7.14 |
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| TPSA | 103.82 Ų |
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| H-Bond Donors | 1 |
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| H-Bond Acceptors | 7 |
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| Rotatable Bonds | 9 |
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| Heavy Atoms | 44 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 600.76 |
| LogP ≤ 5 | 7.14 |
| H-Bond Donors ≤ 5 | 1 |
| H-Bond Acceptors ≤ 10 | 7 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of 1,1-bis(4-tert-butylphenyl)prop-1-en-2-yl (2S)-2-[(4-methoxy-3-propanoyloxypyridine-2-carbonyl)amino]propanoate?
The IUPAC name of 1,1-bis(4-tert-butylphenyl)prop-1-en-2-yl (2S)-2-[(4-methoxy-3-propanoyloxypyridine-2-carbonyl)amino]propanoate (CID 177338315) is 1,1-bis(4-tert-butylphenyl)prop-1-en-2-yl (2S)-2-[(4-methoxy-3-propanoyloxypyridine-2-carbonyl)amino]propanoate.
What is the SMILES notation for 1,1-bis(4-tert-butylphenyl)prop-1-en-2-yl (2S)-2-[(4-methoxy-3-propanoyloxypyridine-2-carbonyl)amino]propanoate?
The canonical SMILES for 1,1-bis(4-tert-butylphenyl)prop-1-en-2-yl (2S)-2-[(4-methoxy-3-propanoyloxypyridine-2-carbonyl)amino]propanoate is CCC(=O)Oc1c(OC)ccnc1C(=O)N[C@@H](C)C(=O)OC(C)=C(c1ccc(C(C)(C)C)cc1)c1ccc(C(C)(C)C)cc1.
What is the InChIKey of 1,1-bis(4-tert-butylphenyl)prop-1-en-2-yl (2S)-2-[(4-methoxy-3-propanoyloxypyridine-2-carbonyl)amino]propanoate?
The InChIKey is PGLVEHGJVLXZER-QFIPXVFZSA-N. The full InChI is InChI=1S/C36H44N2O6/c1-11-29(39)44-32-28(42-10)20-21-37-31(32)33(40)38-22(2)34(41)43-23(3)30(24-12-16-26(17-13-24)35(4,5)6)25-14-18-27(19-15-25)36(7,8)9/h12-22H,11H2,1-10H3,(H,38,40)/t22-/m0/s1.
What are the key properties of 1,1-bis(4-tert-butylphenyl)prop-1-en-2-yl (2S)-2-[(4-methoxy-3-propanoyloxypyridine-2-carbonyl)amino]propanoate?
1,1-bis(4-tert-butylphenyl)prop-1-en-2-yl (2S)-2-[(4-methoxy-3-propanoyloxypyridine-2-carbonyl)amino]propanoate has a molecular weight of 600.76 g/mol, XLogP of 7.14, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1-bis(4-tert-butylphenyl)prop-1-en-2-yl (2S)-2-[(4-methoxy-3-propanoyloxypyridine-2-carbonyl)amino]propanoate is sourced from PubChem (CID 177338315), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).