About (2S)-2-[[2-(2-methylphenyl)-4-(pyridin-3-yloxymethyl)-5-thiophen-2-ylbenzoyl]amino]-4-methylsulfanylbutanoic acid
(2S)-2-[[2-(2-methylphenyl)-4-(pyridin-3-yloxymethyl)-5-thiophen-2-ylbenzoyl]amino]-4-methylsulfanylbutanoic acid (PubChem CID 10697554) has the molecular formula C29H28N2O4S2
and a molecular weight of 532.69 g/mol. Its IUPAC name is (2S)-2-[[2-(2-methylphenyl)-4-(pyridin-3-yloxymethyl)-5-thiophen-2-ylbenzoyl]amino]-4-methylsulfanylbutanoic acid.
Molecular Properties
| Compound Name | (2S)-2-[[2-(2-methylphenyl)-4-(pyridin-3-yloxymethyl)-5-thiophen-2-ylbenzoyl]amino]-4-methylsulfanylbutanoic acid |
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| PubChem CID | 10697554 |
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| Molecular Formula | C29H28N2O4S2 |
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| Molecular Weight | 532.69 g/mol |
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| Exact Mass | 532.15 |
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| IUPAC Name | (2S)-2-[[2-(2-methylphenyl)-4-(pyridin-3-yloxymethyl)-5-thiophen-2-ylbenzoyl]amino]-4-methylsulfanylbutanoic acid |
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| SMILES | CSCC[C@H](NC(=O)c1cc(-c2cccs2)c(COc2cccnc2)cc1-c1ccccc1C)C(=O)O |
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| InChI | InChI=1S/C29H28N2O4S2/c1-19-7-3-4-9-22(19)24-15-20(18-35-21-8-5-12-30-17-21)23(27-10-6-13-37-27)16-25(24)28(32)31-26(29(33)34)11-14-36-2/h3-10,12-13,15-17,26H,11,14,18H2,1-2H3,(H,31,32)(H,33,34)/t26-/m0/s1 |
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| InChIKey | CYSXUBHZRZNPQO-SANMLTNESA-N |
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| XLogP | 6.30 |
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| TPSA | 88.52 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 6 |
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| Rotatable Bonds | 11 |
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| Heavy Atoms | 37 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 532.69 |
| LogP ≤ 5 | 6.30 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 6 |
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Frequently Asked Questions
What is the IUPAC name of (2S)-2-[[2-(2-methylphenyl)-4-(pyridin-3-yloxymethyl)-5-thiophen-2-ylbenzoyl]amino]-4-methylsulfanylbutanoic acid?
The IUPAC name of (2S)-2-[[2-(2-methylphenyl)-4-(pyridin-3-yloxymethyl)-5-thiophen-2-ylbenzoyl]amino]-4-methylsulfanylbutanoic acid (CID 10697554) is (2S)-2-[[2-(2-methylphenyl)-4-(pyridin-3-yloxymethyl)-5-thiophen-2-ylbenzoyl]amino]-4-methylsulfanylbutanoic acid.
What is the SMILES notation for (2S)-2-[[2-(2-methylphenyl)-4-(pyridin-3-yloxymethyl)-5-thiophen-2-ylbenzoyl]amino]-4-methylsulfanylbutanoic acid?
The canonical SMILES for (2S)-2-[[2-(2-methylphenyl)-4-(pyridin-3-yloxymethyl)-5-thiophen-2-ylbenzoyl]amino]-4-methylsulfanylbutanoic acid is CSCC[C@H](NC(=O)c1cc(-c2cccs2)c(COc2cccnc2)cc1-c1ccccc1C)C(=O)O.
What is the InChIKey of (2S)-2-[[2-(2-methylphenyl)-4-(pyridin-3-yloxymethyl)-5-thiophen-2-ylbenzoyl]amino]-4-methylsulfanylbutanoic acid?
The InChIKey is CYSXUBHZRZNPQO-SANMLTNESA-N. The full InChI is InChI=1S/C29H28N2O4S2/c1-19-7-3-4-9-22(19)24-15-20(18-35-21-8-5-12-30-17-21)23(27-10-6-13-37-27)16-25(24)28(32)31-26(29(33)34)11-14-36-2/h3-10,12-13,15-17,26H,11,14,18H2,1-2H3,(H,31,32)(H,33,34)/t26-/m0/s1.
What are the key properties of (2S)-2-[[2-(2-methylphenyl)-4-(pyridin-3-yloxymethyl)-5-thiophen-2-ylbenzoyl]amino]-4-methylsulfanylbutanoic acid?
(2S)-2-[[2-(2-methylphenyl)-4-(pyridin-3-yloxymethyl)-5-thiophen-2-ylbenzoyl]amino]-4-methylsulfanylbutanoic acid has a molecular weight of 532.69 g/mol, XLogP of 6.30, 11 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[2-(2-methylphenyl)-4-(pyridin-3-yloxymethyl)-5-thiophen-2-ylbenzoyl]amino]-4-methylsulfanylbutanoic acid is sourced from PubChem (CID 10697554), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).