About (2R)-2-[[4-(4-chlorophenyl)phenyl]sulfonyl-[2-(2-oxopyrrolidin-1-yl)ethyl]amino]-2-methyl-3-phenylpropanoic acid
(2R)-2-[[4-(4-chlorophenyl)phenyl]sulfonyl-[2-(2-oxopyrrolidin-1-yl)ethyl]amino]-2-methyl-3-phenylpropanoic acid (PubChem CID 25263192) has the molecular formula C28H29ClN2O5S
and a molecular weight of 541.07 g/mol. Its IUPAC name is (2R)-2-[[4-(4-chlorophenyl)phenyl]sulfonyl-[2-(2-oxopyrrolidin-1-yl)ethyl]amino]-2-methyl-3-phenylpropanoic acid.
Molecular Properties
| Compound Name | (2R)-2-[[4-(4-chlorophenyl)phenyl]sulfonyl-[2-(2-oxopyrrolidin-1-yl)ethyl]amino]-2-methyl-3-phenylpropanoic acid |
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| PubChem CID | 25263192 |
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| Molecular Formula | C28H29ClN2O5S |
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| Molecular Weight | 541.07 g/mol |
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| Exact Mass | 540.15 |
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| IUPAC Name | (2R)-2-[[4-(4-chlorophenyl)phenyl]sulfonyl-[2-(2-oxopyrrolidin-1-yl)ethyl]amino]-2-methyl-3-phenylpropanoic acid |
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| SMILES | C[C@@](Cc1ccccc1)(C(=O)O)N(CCN1CCCC1=O)S(=O)(=O)c1ccc(-c2ccc(Cl)cc2)cc1 |
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| InChI | InChI=1S/C28H29ClN2O5S/c1-28(27(33)34,20-21-6-3-2-4-7-21)31(19-18-30-17-5-8-26(30)32)37(35,36)25-15-11-23(12-16-25)22-9-13-24(29)14-10-22/h2-4,6-7,9-16H,5,8,17-20H2,1H3,(H,33,34)/t28-/m1/s1 |
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| InChIKey | LKBXWWXGNYTFLM-MUUNZHRXSA-N |
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| XLogP | 4.71 |
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| TPSA | 94.99 Ų |
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| H-Bond Donors | 1 |
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| H-Bond Acceptors | 4 |
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| Rotatable Bonds | 10 |
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| Heavy Atoms | 37 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 541.07 |
| LogP ≤ 5 | 4.71 |
| H-Bond Donors ≤ 5 | 1 |
| H-Bond Acceptors ≤ 10 | 4 |
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Frequently Asked Questions
What is the IUPAC name of (2R)-2-[[4-(4-chlorophenyl)phenyl]sulfonyl-[2-(2-oxopyrrolidin-1-yl)ethyl]amino]-2-methyl-3-phenylpropanoic acid?
The IUPAC name of (2R)-2-[[4-(4-chlorophenyl)phenyl]sulfonyl-[2-(2-oxopyrrolidin-1-yl)ethyl]amino]-2-methyl-3-phenylpropanoic acid (CID 25263192) is (2R)-2-[[4-(4-chlorophenyl)phenyl]sulfonyl-[2-(2-oxopyrrolidin-1-yl)ethyl]amino]-2-methyl-3-phenylpropanoic acid.
What is the SMILES notation for (2R)-2-[[4-(4-chlorophenyl)phenyl]sulfonyl-[2-(2-oxopyrrolidin-1-yl)ethyl]amino]-2-methyl-3-phenylpropanoic acid?
The canonical SMILES for (2R)-2-[[4-(4-chlorophenyl)phenyl]sulfonyl-[2-(2-oxopyrrolidin-1-yl)ethyl]amino]-2-methyl-3-phenylpropanoic acid is C[C@@](Cc1ccccc1)(C(=O)O)N(CCN1CCCC1=O)S(=O)(=O)c1ccc(-c2ccc(Cl)cc2)cc1.
What is the InChIKey of (2R)-2-[[4-(4-chlorophenyl)phenyl]sulfonyl-[2-(2-oxopyrrolidin-1-yl)ethyl]amino]-2-methyl-3-phenylpropanoic acid?
The InChIKey is LKBXWWXGNYTFLM-MUUNZHRXSA-N. The full InChI is InChI=1S/C28H29ClN2O5S/c1-28(27(33)34,20-21-6-3-2-4-7-21)31(19-18-30-17-5-8-26(30)32)37(35,36)25-15-11-23(12-16-25)22-9-13-24(29)14-10-22/h2-4,6-7,9-16H,5,8,17-20H2,1H3,(H,33,34)/t28-/m1/s1.
What are the key properties of (2R)-2-[[4-(4-chlorophenyl)phenyl]sulfonyl-[2-(2-oxopyrrolidin-1-yl)ethyl]amino]-2-methyl-3-phenylpropanoic acid?
(2R)-2-[[4-(4-chlorophenyl)phenyl]sulfonyl-[2-(2-oxopyrrolidin-1-yl)ethyl]amino]-2-methyl-3-phenylpropanoic acid has a molecular weight of 541.07 g/mol, XLogP of 4.71, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[[4-(4-chlorophenyl)phenyl]sulfonyl-[2-(2-oxopyrrolidin-1-yl)ethyl]amino]-2-methyl-3-phenylpropanoic acid is sourced from PubChem (CID 25263192), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).