About (2S)-2-[[4-[3-(4-chlorophenyl)-5-(4-ethylphenyl)pyrazol-1-yl]phenyl]sulfonyl-methylamino]-3-phenylpropanoic acid
(2S)-2-[[4-[3-(4-chlorophenyl)-5-(4-ethylphenyl)pyrazol-1-yl]phenyl]sulfonyl-methylamino]-3-phenylpropanoic acid (PubChem CID 11490331) has the molecular formula C33H30ClN3O4S
and a molecular weight of 600.14 g/mol. Its IUPAC name is (2S)-2-[[4-[3-(4-chlorophenyl)-5-(4-ethylphenyl)pyrazol-1-yl]phenyl]sulfonyl-methylamino]-3-phenylpropanoic acid.
Molecular Properties
| Compound Name | (2S)-2-[[4-[3-(4-chlorophenyl)-5-(4-ethylphenyl)pyrazol-1-yl]phenyl]sulfonyl-methylamino]-3-phenylpropanoic acid |
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| PubChem CID | 11490331 |
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| Molecular Formula | C33H30ClN3O4S |
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| Molecular Weight | 600.14 g/mol |
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| Exact Mass | 599.16 |
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| IUPAC Name | (2S)-2-[[4-[3-(4-chlorophenyl)-5-(4-ethylphenyl)pyrazol-1-yl]phenyl]sulfonyl-methylamino]-3-phenylpropanoic acid |
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| SMILES | CCc1ccc(-c2cc(-c3ccc(Cl)cc3)nn2-c2ccc(S(=O)(=O)N(C)[C@@H](Cc3ccccc3)C(=O)O)cc2)cc1 |
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| InChI | InChI=1S/C33H30ClN3O4S/c1-3-23-9-11-26(12-10-23)31-22-30(25-13-15-27(34)16-14-25)35-37(31)28-17-19-29(20-18-28)42(40,41)36(2)32(33(38)39)21-24-7-5-4-6-8-24/h4-20,22,32H,3,21H2,1-2H3,(H,38,39)/t32-/m0/s1 |
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| InChIKey | CVHVGARZKZAYQQ-YTTGMZPUSA-N |
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| XLogP | 6.74 |
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| TPSA | 92.50 Ų |
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| H-Bond Donors | 1 |
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| H-Bond Acceptors | 5 |
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| Rotatable Bonds | 10 |
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| Heavy Atoms | 42 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 600.14 |
| LogP ≤ 5 | 6.74 |
| H-Bond Donors ≤ 5 | 1 |
| H-Bond Acceptors ≤ 10 | 5 |
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Frequently Asked Questions
What is the IUPAC name of (2S)-2-[[4-[3-(4-chlorophenyl)-5-(4-ethylphenyl)pyrazol-1-yl]phenyl]sulfonyl-methylamino]-3-phenylpropanoic acid?
The IUPAC name of (2S)-2-[[4-[3-(4-chlorophenyl)-5-(4-ethylphenyl)pyrazol-1-yl]phenyl]sulfonyl-methylamino]-3-phenylpropanoic acid (CID 11490331) is (2S)-2-[[4-[3-(4-chlorophenyl)-5-(4-ethylphenyl)pyrazol-1-yl]phenyl]sulfonyl-methylamino]-3-phenylpropanoic acid.
What is the SMILES notation for (2S)-2-[[4-[3-(4-chlorophenyl)-5-(4-ethylphenyl)pyrazol-1-yl]phenyl]sulfonyl-methylamino]-3-phenylpropanoic acid?
The canonical SMILES for (2S)-2-[[4-[3-(4-chlorophenyl)-5-(4-ethylphenyl)pyrazol-1-yl]phenyl]sulfonyl-methylamino]-3-phenylpropanoic acid is CCc1ccc(-c2cc(-c3ccc(Cl)cc3)nn2-c2ccc(S(=O)(=O)N(C)[C@@H](Cc3ccccc3)C(=O)O)cc2)cc1.
What is the InChIKey of (2S)-2-[[4-[3-(4-chlorophenyl)-5-(4-ethylphenyl)pyrazol-1-yl]phenyl]sulfonyl-methylamino]-3-phenylpropanoic acid?
The InChIKey is CVHVGARZKZAYQQ-YTTGMZPUSA-N. The full InChI is InChI=1S/C33H30ClN3O4S/c1-3-23-9-11-26(12-10-23)31-22-30(25-13-15-27(34)16-14-25)35-37(31)28-17-19-29(20-18-28)42(40,41)36(2)32(33(38)39)21-24-7-5-4-6-8-24/h4-20,22,32H,3,21H2,1-2H3,(H,38,39)/t32-/m0/s1.
What are the key properties of (2S)-2-[[4-[3-(4-chlorophenyl)-5-(4-ethylphenyl)pyrazol-1-yl]phenyl]sulfonyl-methylamino]-3-phenylpropanoic acid?
(2S)-2-[[4-[3-(4-chlorophenyl)-5-(4-ethylphenyl)pyrazol-1-yl]phenyl]sulfonyl-methylamino]-3-phenylpropanoic acid has a molecular weight of 600.14 g/mol, XLogP of 6.74, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[4-[3-(4-chlorophenyl)-5-(4-ethylphenyl)pyrazol-1-yl]phenyl]sulfonyl-methylamino]-3-phenylpropanoic acid is sourced from PubChem (CID 11490331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).