About (3S)-3-amino-3-[5-methoxycarbonyl-4-[4-[(4-phenylphenyl)methoxy]-3-(trifluoromethyl)phenyl]-1H-imidazol-2-yl]butanoic acid
(3S)-3-amino-3-[5-methoxycarbonyl-4-[4-[(4-phenylphenyl)methoxy]-3-(trifluoromethyl)phenyl]-1H-imidazol-2-yl]butanoic acid (PubChem CID 58725024) has the molecular formula C29H26F3N3O5
and a molecular weight of 553.54 g/mol. Its IUPAC name is (3S)-3-amino-3-[5-methoxycarbonyl-4-[4-[(4-phenylphenyl)methoxy]-3-(trifluoromethyl)phenyl]-1H-imidazol-2-yl]butanoic acid.
Molecular Properties
| Compound Name | (3S)-3-amino-3-[5-methoxycarbonyl-4-[4-[(4-phenylphenyl)methoxy]-3-(trifluoromethyl)phenyl]-1H-imidazol-2-yl]butanoic acid |
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| PubChem CID | 58725024 |
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| Molecular Formula | C29H26F3N3O5 |
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| Molecular Weight | 553.54 g/mol |
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| Exact Mass | 553.18 |
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| IUPAC Name | (3S)-3-amino-3-[5-methoxycarbonyl-4-[4-[(4-phenylphenyl)methoxy]-3-(trifluoromethyl)phenyl]-1H-imidazol-2-yl]butanoic acid |
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| SMILES | COC(=O)c1[nH]c([C@@](C)(N)CC(=O)O)nc1-c1ccc(OCc2ccc(-c3ccccc3)cc2)c(C(F)(F)F)c1 |
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| InChI | InChI=1S/C29H26F3N3O5/c1-28(33,15-23(36)37)27-34-24(25(35-27)26(38)39-2)20-12-13-22(21(14-20)29(30,31)32)40-16-17-8-10-19(11-9-17)18-6-4-3-5-7-18/h3-14H,15-16,33H2,1-2H3,(H,34,35)(H,36,37)/t28-/m0/s1 |
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| InChIKey | OSPUROJTHYMJFM-NDEPHWFRSA-N |
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| XLogP | 5.78 |
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| TPSA | 127.53 Ų |
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| H-Bond Donors | 3 |
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| H-Bond Acceptors | 6 |
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| Rotatable Bonds | 9 |
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| Heavy Atoms | 40 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
|---|
| MW ≤ 500 | 553.54 |
| LogP ≤ 5 | 5.78 |
| H-Bond Donors ≤ 5 | 3 |
| H-Bond Acceptors ≤ 10 | 6 |
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Frequently Asked Questions
What is the IUPAC name of (3S)-3-amino-3-[5-methoxycarbonyl-4-[4-[(4-phenylphenyl)methoxy]-3-(trifluoromethyl)phenyl]-1H-imidazol-2-yl]butanoic acid?
The IUPAC name of (3S)-3-amino-3-[5-methoxycarbonyl-4-[4-[(4-phenylphenyl)methoxy]-3-(trifluoromethyl)phenyl]-1H-imidazol-2-yl]butanoic acid (CID 58725024) is (3S)-3-amino-3-[5-methoxycarbonyl-4-[4-[(4-phenylphenyl)methoxy]-3-(trifluoromethyl)phenyl]-1H-imidazol-2-yl]butanoic acid.
What is the SMILES notation for (3S)-3-amino-3-[5-methoxycarbonyl-4-[4-[(4-phenylphenyl)methoxy]-3-(trifluoromethyl)phenyl]-1H-imidazol-2-yl]butanoic acid?
The canonical SMILES for (3S)-3-amino-3-[5-methoxycarbonyl-4-[4-[(4-phenylphenyl)methoxy]-3-(trifluoromethyl)phenyl]-1H-imidazol-2-yl]butanoic acid is COC(=O)c1[nH]c([C@@](C)(N)CC(=O)O)nc1-c1ccc(OCc2ccc(-c3ccccc3)cc2)c(C(F)(F)F)c1.
What is the InChIKey of (3S)-3-amino-3-[5-methoxycarbonyl-4-[4-[(4-phenylphenyl)methoxy]-3-(trifluoromethyl)phenyl]-1H-imidazol-2-yl]butanoic acid?
The InChIKey is OSPUROJTHYMJFM-NDEPHWFRSA-N. The full InChI is InChI=1S/C29H26F3N3O5/c1-28(33,15-23(36)37)27-34-24(25(35-27)26(38)39-2)20-12-13-22(21(14-20)29(30,31)32)40-16-17-8-10-19(11-9-17)18-6-4-3-5-7-18/h3-14H,15-16,33H2,1-2H3,(H,34,35)(H,36,37)/t28-/m0/s1.
What are the key properties of (3S)-3-amino-3-[5-methoxycarbonyl-4-[4-[(4-phenylphenyl)methoxy]-3-(trifluoromethyl)phenyl]-1H-imidazol-2-yl]butanoic acid?
(3S)-3-amino-3-[5-methoxycarbonyl-4-[4-[(4-phenylphenyl)methoxy]-3-(trifluoromethyl)phenyl]-1H-imidazol-2-yl]butanoic acid has a molecular weight of 553.54 g/mol, XLogP of 5.78, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-amino-3-[5-methoxycarbonyl-4-[4-[(4-phenylphenyl)methoxy]-3-(trifluoromethyl)phenyl]-1H-imidazol-2-yl]butanoic acid is sourced from PubChem (CID 58725024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).