About (2S)-2-[[3-[[3-[3-benzyl-8-(trifluoromethyl)quinolin-4-yl]phenoxy]methyl]benzoyl]amino]-4-methylsulfanylbutanoic acid
(2S)-2-[[3-[[3-[3-benzyl-8-(trifluoromethyl)quinolin-4-yl]phenoxy]methyl]benzoyl]amino]-4-methylsulfanylbutanoic acid (PubChem CID 25225788) has the molecular formula C36H31F3N2O4S
and a molecular weight of 644.72 g/mol. Its IUPAC name is (2S)-2-[[3-[[3-[3-benzyl-8-(trifluoromethyl)quinolin-4-yl]phenoxy]methyl]benzoyl]amino]-4-methylsulfanylbutanoic acid.
Molecular Properties
| Compound Name | (2S)-2-[[3-[[3-[3-benzyl-8-(trifluoromethyl)quinolin-4-yl]phenoxy]methyl]benzoyl]amino]-4-methylsulfanylbutanoic acid |
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| PubChem CID | 25225788 |
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| Molecular Formula | C36H31F3N2O4S |
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| Molecular Weight | 644.72 g/mol |
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| Exact Mass | 644.20 |
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| IUPAC Name | (2S)-2-[[3-[[3-[3-benzyl-8-(trifluoromethyl)quinolin-4-yl]phenoxy]methyl]benzoyl]amino]-4-methylsulfanylbutanoic acid |
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| SMILES | CSCC[C@H](NC(=O)c1cccc(COc2cccc(-c3c(Cc4ccccc4)cnc4c(C(F)(F)F)cccc34)c2)c1)C(=O)O |
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| InChI | InChI=1S/C36H31F3N2O4S/c1-46-17-16-31(35(43)44)41-34(42)26-12-5-10-24(19-26)22-45-28-13-6-11-25(20-28)32-27(18-23-8-3-2-4-9-23)21-40-33-29(32)14-7-15-30(33)36(37,38)39/h2-15,19-21,31H,16-18,22H2,1H3,(H,41,42)(H,43,44)/t31-/m0/s1 |
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| InChIKey | QRXFAKKIFKJDLO-HKBQPEDESA-N |
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| XLogP | 8.03 |
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| TPSA | 88.52 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 5 |
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| Rotatable Bonds | 12 |
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| Heavy Atoms | 46 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 644.72 |
| LogP ≤ 5 | 8.03 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 5 |
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Frequently Asked Questions
What is the IUPAC name of (2S)-2-[[3-[[3-[3-benzyl-8-(trifluoromethyl)quinolin-4-yl]phenoxy]methyl]benzoyl]amino]-4-methylsulfanylbutanoic acid?
The IUPAC name of (2S)-2-[[3-[[3-[3-benzyl-8-(trifluoromethyl)quinolin-4-yl]phenoxy]methyl]benzoyl]amino]-4-methylsulfanylbutanoic acid (CID 25225788) is (2S)-2-[[3-[[3-[3-benzyl-8-(trifluoromethyl)quinolin-4-yl]phenoxy]methyl]benzoyl]amino]-4-methylsulfanylbutanoic acid.
What is the SMILES notation for (2S)-2-[[3-[[3-[3-benzyl-8-(trifluoromethyl)quinolin-4-yl]phenoxy]methyl]benzoyl]amino]-4-methylsulfanylbutanoic acid?
The canonical SMILES for (2S)-2-[[3-[[3-[3-benzyl-8-(trifluoromethyl)quinolin-4-yl]phenoxy]methyl]benzoyl]amino]-4-methylsulfanylbutanoic acid is CSCC[C@H](NC(=O)c1cccc(COc2cccc(-c3c(Cc4ccccc4)cnc4c(C(F)(F)F)cccc34)c2)c1)C(=O)O.
What is the InChIKey of (2S)-2-[[3-[[3-[3-benzyl-8-(trifluoromethyl)quinolin-4-yl]phenoxy]methyl]benzoyl]amino]-4-methylsulfanylbutanoic acid?
The InChIKey is QRXFAKKIFKJDLO-HKBQPEDESA-N. The full InChI is InChI=1S/C36H31F3N2O4S/c1-46-17-16-31(35(43)44)41-34(42)26-12-5-10-24(19-26)22-45-28-13-6-11-25(20-28)32-27(18-23-8-3-2-4-9-23)21-40-33-29(32)14-7-15-30(33)36(37,38)39/h2-15,19-21,31H,16-18,22H2,1H3,(H,41,42)(H,43,44)/t31-/m0/s1.
What are the key properties of (2S)-2-[[3-[[3-[3-benzyl-8-(trifluoromethyl)quinolin-4-yl]phenoxy]methyl]benzoyl]amino]-4-methylsulfanylbutanoic acid?
(2S)-2-[[3-[[3-[3-benzyl-8-(trifluoromethyl)quinolin-4-yl]phenoxy]methyl]benzoyl]amino]-4-methylsulfanylbutanoic acid has a molecular weight of 644.72 g/mol, XLogP of 8.03, 12 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[3-[[3-[3-benzyl-8-(trifluoromethyl)quinolin-4-yl]phenoxy]methyl]benzoyl]amino]-4-methylsulfanylbutanoic acid is sourced from PubChem (CID 25225788), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).