About (2S)-2-[[2-(2-methylphenyl)-5-(2-methylpropyl)-4-(pyridin-3-yloxymethyl)benzoyl]amino]-4-methylsulfanylbutanoic acid
(2S)-2-[[2-(2-methylphenyl)-5-(2-methylpropyl)-4-(pyridin-3-yloxymethyl)benzoyl]amino]-4-methylsulfanylbutanoic acid (PubChem CID 10744187) has the molecular formula C29H34N2O4S
and a molecular weight of 506.67 g/mol. Its IUPAC name is (2S)-2-[[2-(2-methylphenyl)-5-(2-methylpropyl)-4-(pyridin-3-yloxymethyl)benzoyl]amino]-4-methylsulfanylbutanoic acid.
Molecular Properties
| Compound Name | (2S)-2-[[2-(2-methylphenyl)-5-(2-methylpropyl)-4-(pyridin-3-yloxymethyl)benzoyl]amino]-4-methylsulfanylbutanoic acid |
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| PubChem CID | 10744187 |
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| Molecular Formula | C29H34N2O4S |
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| Molecular Weight | 506.67 g/mol |
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| Exact Mass | 506.22 |
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| IUPAC Name | (2S)-2-[[2-(2-methylphenyl)-5-(2-methylpropyl)-4-(pyridin-3-yloxymethyl)benzoyl]amino]-4-methylsulfanylbutanoic acid |
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| SMILES | CSCC[C@H](NC(=O)c1cc(CC(C)C)c(COc2cccnc2)cc1-c1ccccc1C)C(=O)O |
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| InChI | InChI=1S/C29H34N2O4S/c1-19(2)14-21-15-26(28(32)31-27(29(33)34)11-13-36-4)25(24-10-6-5-8-20(24)3)16-22(21)18-35-23-9-7-12-30-17-23/h5-10,12,15-17,19,27H,11,13-14,18H2,1-4H3,(H,31,32)(H,33,34)/t27-/m0/s1 |
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| InChIKey | SFVNRLLJGJSIKK-MHZLTWQESA-N |
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| XLogP | 5.77 |
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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 | 36 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 506.67 |
| LogP ≤ 5 | 5.77 |
| 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-[[2-(2-methylphenyl)-5-(2-methylpropyl)-4-(pyridin-3-yloxymethyl)benzoyl]amino]-4-methylsulfanylbutanoic acid?
The IUPAC name of (2S)-2-[[2-(2-methylphenyl)-5-(2-methylpropyl)-4-(pyridin-3-yloxymethyl)benzoyl]amino]-4-methylsulfanylbutanoic acid (CID 10744187) is (2S)-2-[[2-(2-methylphenyl)-5-(2-methylpropyl)-4-(pyridin-3-yloxymethyl)benzoyl]amino]-4-methylsulfanylbutanoic acid.
What is the SMILES notation for (2S)-2-[[2-(2-methylphenyl)-5-(2-methylpropyl)-4-(pyridin-3-yloxymethyl)benzoyl]amino]-4-methylsulfanylbutanoic acid?
The canonical SMILES for (2S)-2-[[2-(2-methylphenyl)-5-(2-methylpropyl)-4-(pyridin-3-yloxymethyl)benzoyl]amino]-4-methylsulfanylbutanoic acid is CSCC[C@H](NC(=O)c1cc(CC(C)C)c(COc2cccnc2)cc1-c1ccccc1C)C(=O)O.
What is the InChIKey of (2S)-2-[[2-(2-methylphenyl)-5-(2-methylpropyl)-4-(pyridin-3-yloxymethyl)benzoyl]amino]-4-methylsulfanylbutanoic acid?
The InChIKey is SFVNRLLJGJSIKK-MHZLTWQESA-N. The full InChI is InChI=1S/C29H34N2O4S/c1-19(2)14-21-15-26(28(32)31-27(29(33)34)11-13-36-4)25(24-10-6-5-8-20(24)3)16-22(21)18-35-23-9-7-12-30-17-23/h5-10,12,15-17,19,27H,11,13-14,18H2,1-4H3,(H,31,32)(H,33,34)/t27-/m0/s1.
What are the key properties of (2S)-2-[[2-(2-methylphenyl)-5-(2-methylpropyl)-4-(pyridin-3-yloxymethyl)benzoyl]amino]-4-methylsulfanylbutanoic acid?
(2S)-2-[[2-(2-methylphenyl)-5-(2-methylpropyl)-4-(pyridin-3-yloxymethyl)benzoyl]amino]-4-methylsulfanylbutanoic acid has a molecular weight of 506.67 g/mol, XLogP of 5.77, 12 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[2-(2-methylphenyl)-5-(2-methylpropyl)-4-(pyridin-3-yloxymethyl)benzoyl]amino]-4-methylsulfanylbutanoic acid is sourced from PubChem (CID 10744187), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).