About (2S)-2-[2-(4-chlorophenyl)-4-[ethyl(methyl)amino]-6-methyl-3-sulfanylphenyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
(2S)-2-[2-(4-chlorophenyl)-4-[ethyl(methyl)amino]-6-methyl-3-sulfanylphenyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid (PubChem CID 134399811) has the molecular formula C22H28ClNO3S
and a molecular weight of 421.99 g/mol. Its IUPAC name is (2S)-2-[2-(4-chlorophenyl)-4-[ethyl(methyl)amino]-6-methyl-3-sulfanylphenyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid.
Molecular Properties
| Compound Name | (2S)-2-[2-(4-chlorophenyl)-4-[ethyl(methyl)amino]-6-methyl-3-sulfanylphenyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid |
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| PubChem CID | 134399811 |
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| Molecular Formula | C22H28ClNO3S |
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| Molecular Weight | 421.99 g/mol |
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| Exact Mass | 421.15 |
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| IUPAC Name | (2S)-2-[2-(4-chlorophenyl)-4-[ethyl(methyl)amino]-6-methyl-3-sulfanylphenyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid |
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| SMILES | CCN(C)c1cc(C)c([C@H](OC(C)(C)C)C(=O)O)c(-c2ccc(Cl)cc2)c1S |
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| InChI | InChI=1S/C22H28ClNO3S/c1-7-24(6)16-12-13(2)17(19(21(25)26)27-22(3,4)5)18(20(16)28)14-8-10-15(23)11-9-14/h8-12,19,28H,7H2,1-6H3,(H,25,26)/t19-/m0/s1 |
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| InChIKey | YDAAGTQVULGKPV-IBGZPJMESA-N |
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| XLogP | 6.00 |
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| TPSA | 49.77 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 4 |
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| Rotatable Bonds | 6 |
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| Heavy Atoms | 28 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 421.99 |
| LogP ≤ 5 | 6.00 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 4 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'thiol_2', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of (2S)-2-[2-(4-chlorophenyl)-4-[ethyl(methyl)amino]-6-methyl-3-sulfanylphenyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid?
The IUPAC name of (2S)-2-[2-(4-chlorophenyl)-4-[ethyl(methyl)amino]-6-methyl-3-sulfanylphenyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid (CID 134399811) is (2S)-2-[2-(4-chlorophenyl)-4-[ethyl(methyl)amino]-6-methyl-3-sulfanylphenyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid.
What is the SMILES notation for (2S)-2-[2-(4-chlorophenyl)-4-[ethyl(methyl)amino]-6-methyl-3-sulfanylphenyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid?
The canonical SMILES for (2S)-2-[2-(4-chlorophenyl)-4-[ethyl(methyl)amino]-6-methyl-3-sulfanylphenyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid is CCN(C)c1cc(C)c([C@H](OC(C)(C)C)C(=O)O)c(-c2ccc(Cl)cc2)c1S.
What is the InChIKey of (2S)-2-[2-(4-chlorophenyl)-4-[ethyl(methyl)amino]-6-methyl-3-sulfanylphenyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid?
The InChIKey is YDAAGTQVULGKPV-IBGZPJMESA-N. The full InChI is InChI=1S/C22H28ClNO3S/c1-7-24(6)16-12-13(2)17(19(21(25)26)27-22(3,4)5)18(20(16)28)14-8-10-15(23)11-9-14/h8-12,19,28H,7H2,1-6H3,(H,25,26)/t19-/m0/s1.
What are the key properties of (2S)-2-[2-(4-chlorophenyl)-4-[ethyl(methyl)amino]-6-methyl-3-sulfanylphenyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid?
(2S)-2-[2-(4-chlorophenyl)-4-[ethyl(methyl)amino]-6-methyl-3-sulfanylphenyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid has a molecular weight of 421.99 g/mol, XLogP of 6.00, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[2-(4-chlorophenyl)-4-[ethyl(methyl)amino]-6-methyl-3-sulfanylphenyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid is sourced from PubChem (CID 134399811), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).