About (2S)-2-[[2-(2-methylphenyl)-4-[(E)-2-(5-phenyl-3-pyridinyl)ethenyl]benzoyl]amino]-4-methylsulfanylbutanoic acid
(2S)-2-[[2-(2-methylphenyl)-4-[(E)-2-(5-phenyl-3-pyridinyl)ethenyl]benzoyl]amino]-4-methylsulfanylbutanoic acid (PubChem CID 20622889) has the molecular formula C32H30N2O3S
and a molecular weight of 522.67 g/mol. Its IUPAC name is (2S)-2-[[2-(2-methylphenyl)-4-[(E)-2-(5-phenyl-3-pyridinyl)ethenyl]benzoyl]amino]-4-methylsulfanylbutanoic acid.
Molecular Properties
| Compound Name | (2S)-2-[[2-(2-methylphenyl)-4-[(E)-2-(5-phenyl-3-pyridinyl)ethenyl]benzoyl]amino]-4-methylsulfanylbutanoic acid |
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| PubChem CID | 20622889 |
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| Molecular Formula | C32H30N2O3S |
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| Molecular Weight | 522.67 g/mol |
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| Exact Mass | 522.20 |
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| IUPAC Name | (2S)-2-[[2-(2-methylphenyl)-4-[(E)-2-(5-phenyl-3-pyridinyl)ethenyl]benzoyl]amino]-4-methylsulfanylbutanoic acid |
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| SMILES | CSCC[C@H](NC(=O)c1ccc(/C=C/c2cncc(-c3ccccc3)c2)cc1-c1ccccc1C)C(=O)O |
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| InChI | InChI=1S/C32H30N2O3S/c1-22-8-6-7-11-27(22)29-19-23(14-15-28(29)31(35)34-30(32(36)37)16-17-38-2)12-13-24-18-26(21-33-20-24)25-9-4-3-5-10-25/h3-15,18-21,30H,16-17H2,1-2H3,(H,34,35)(H,36,37)/b13-12+/t30-/m0/s1 |
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| InChIKey | BLFLJMSPCIGQQF-AMYCCCOXSA-N |
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| XLogP | 6.83 |
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| TPSA | 79.29 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 4 |
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| Rotatable Bonds | 10 |
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| Heavy Atoms | 38 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 522.67 |
| LogP ≤ 5 | 6.83 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 4 |
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Frequently Asked Questions
What is the IUPAC name of (2S)-2-[[2-(2-methylphenyl)-4-[(E)-2-(5-phenyl-3-pyridinyl)ethenyl]benzoyl]amino]-4-methylsulfanylbutanoic acid?
The IUPAC name of (2S)-2-[[2-(2-methylphenyl)-4-[(E)-2-(5-phenyl-3-pyridinyl)ethenyl]benzoyl]amino]-4-methylsulfanylbutanoic acid (CID 20622889) is (2S)-2-[[2-(2-methylphenyl)-4-[(E)-2-(5-phenyl-3-pyridinyl)ethenyl]benzoyl]amino]-4-methylsulfanylbutanoic acid.
What is the SMILES notation for (2S)-2-[[2-(2-methylphenyl)-4-[(E)-2-(5-phenyl-3-pyridinyl)ethenyl]benzoyl]amino]-4-methylsulfanylbutanoic acid?
The canonical SMILES for (2S)-2-[[2-(2-methylphenyl)-4-[(E)-2-(5-phenyl-3-pyridinyl)ethenyl]benzoyl]amino]-4-methylsulfanylbutanoic acid is CSCC[C@H](NC(=O)c1ccc(/C=C/c2cncc(-c3ccccc3)c2)cc1-c1ccccc1C)C(=O)O.
What is the InChIKey of (2S)-2-[[2-(2-methylphenyl)-4-[(E)-2-(5-phenyl-3-pyridinyl)ethenyl]benzoyl]amino]-4-methylsulfanylbutanoic acid?
The InChIKey is BLFLJMSPCIGQQF-AMYCCCOXSA-N. The full InChI is InChI=1S/C32H30N2O3S/c1-22-8-6-7-11-27(22)29-19-23(14-15-28(29)31(35)34-30(32(36)37)16-17-38-2)12-13-24-18-26(21-33-20-24)25-9-4-3-5-10-25/h3-15,18-21,30H,16-17H2,1-2H3,(H,34,35)(H,36,37)/b13-12+/t30-/m0/s1.
What are the key properties of (2S)-2-[[2-(2-methylphenyl)-4-[(E)-2-(5-phenyl-3-pyridinyl)ethenyl]benzoyl]amino]-4-methylsulfanylbutanoic acid?
(2S)-2-[[2-(2-methylphenyl)-4-[(E)-2-(5-phenyl-3-pyridinyl)ethenyl]benzoyl]amino]-4-methylsulfanylbutanoic acid has a molecular weight of 522.67 g/mol, XLogP of 6.83, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[2-(2-methylphenyl)-4-[(E)-2-(5-phenyl-3-pyridinyl)ethenyl]benzoyl]amino]-4-methylsulfanylbutanoic acid is sourced from PubChem (CID 20622889), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).