About (2S)-2-[[2-(2-methylphenyl)-5-pentyl-4-(pyridin-3-yloxymethyl)benzoyl]amino]-4-methylsulfanylbutanoic acid
(2S)-2-[[2-(2-methylphenyl)-5-pentyl-4-(pyridin-3-yloxymethyl)benzoyl]amino]-4-methylsulfanylbutanoic acid (PubChem CID 10697307) has the molecular formula C30H36N2O4S
and a molecular weight of 520.70 g/mol. Its IUPAC name is (2S)-2-[[2-(2-methylphenyl)-5-pentyl-4-(pyridin-3-yloxymethyl)benzoyl]amino]-4-methylsulfanylbutanoic acid.
Molecular Properties
| Compound Name | (2S)-2-[[2-(2-methylphenyl)-5-pentyl-4-(pyridin-3-yloxymethyl)benzoyl]amino]-4-methylsulfanylbutanoic acid |
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| PubChem CID | 10697307 |
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| Molecular Formula | C30H36N2O4S |
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| Molecular Weight | 520.70 g/mol |
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| Exact Mass | 520.24 |
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| IUPAC Name | (2S)-2-[[2-(2-methylphenyl)-5-pentyl-4-(pyridin-3-yloxymethyl)benzoyl]amino]-4-methylsulfanylbutanoic acid |
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| SMILES | CCCCCc1cc(C(=O)N[C@@H](CCSC)C(=O)O)c(-c2ccccc2C)cc1COc1cccnc1 |
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| InChI | InChI=1S/C30H36N2O4S/c1-4-5-6-11-22-17-27(29(33)32-28(30(34)35)14-16-37-3)26(25-13-8-7-10-21(25)2)18-23(22)20-36-24-12-9-15-31-19-24/h7-10,12-13,15,17-19,28H,4-6,11,14,16,20H2,1-3H3,(H,32,33)(H,34,35)/t28-/m0/s1 |
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| InChIKey | VGKAHQNVPISBEI-NDEPHWFRSA-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 | 5 |
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| Rotatable Bonds | 14 |
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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 | 520.70 |
| LogP ≤ 5 | 6.30 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 5 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of (2S)-2-[[2-(2-methylphenyl)-5-pentyl-4-(pyridin-3-yloxymethyl)benzoyl]amino]-4-methylsulfanylbutanoic acid?
The IUPAC name of (2S)-2-[[2-(2-methylphenyl)-5-pentyl-4-(pyridin-3-yloxymethyl)benzoyl]amino]-4-methylsulfanylbutanoic acid (CID 10697307) is (2S)-2-[[2-(2-methylphenyl)-5-pentyl-4-(pyridin-3-yloxymethyl)benzoyl]amino]-4-methylsulfanylbutanoic acid.
What is the SMILES notation for (2S)-2-[[2-(2-methylphenyl)-5-pentyl-4-(pyridin-3-yloxymethyl)benzoyl]amino]-4-methylsulfanylbutanoic acid?
The canonical SMILES for (2S)-2-[[2-(2-methylphenyl)-5-pentyl-4-(pyridin-3-yloxymethyl)benzoyl]amino]-4-methylsulfanylbutanoic acid is CCCCCc1cc(C(=O)N[C@@H](CCSC)C(=O)O)c(-c2ccccc2C)cc1COc1cccnc1.
What is the InChIKey of (2S)-2-[[2-(2-methylphenyl)-5-pentyl-4-(pyridin-3-yloxymethyl)benzoyl]amino]-4-methylsulfanylbutanoic acid?
The InChIKey is VGKAHQNVPISBEI-NDEPHWFRSA-N. The full InChI is InChI=1S/C30H36N2O4S/c1-4-5-6-11-22-17-27(29(33)32-28(30(34)35)14-16-37-3)26(25-13-8-7-10-21(25)2)18-23(22)20-36-24-12-9-15-31-19-24/h7-10,12-13,15,17-19,28H,4-6,11,14,16,20H2,1-3H3,(H,32,33)(H,34,35)/t28-/m0/s1.
What are the key properties of (2S)-2-[[2-(2-methylphenyl)-5-pentyl-4-(pyridin-3-yloxymethyl)benzoyl]amino]-4-methylsulfanylbutanoic acid?
(2S)-2-[[2-(2-methylphenyl)-5-pentyl-4-(pyridin-3-yloxymethyl)benzoyl]amino]-4-methylsulfanylbutanoic acid has a molecular weight of 520.70 g/mol, XLogP of 6.30, 14 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-pentyl-4-(pyridin-3-yloxymethyl)benzoyl]amino]-4-methylsulfanylbutanoic acid is sourced from PubChem (CID 10697307), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).