About (2S)-3-(4-bromophenyl)-2-[[(2S)-5-hydroxy-1-(4-nitrophenyl)sulfonylpyrrolidine-2-carbonyl]amino]propanoic acid
(2S)-3-(4-bromophenyl)-2-[[(2S)-5-hydroxy-1-(4-nitrophenyl)sulfonylpyrrolidine-2-carbonyl]amino]propanoic acid (PubChem CID 146458801) has the molecular formula C20H20BrN3O8S
and a molecular weight of 542.36 g/mol. Its IUPAC name is (2S)-3-(4-bromophenyl)-2-[[(2S)-5-hydroxy-1-(4-nitrophenyl)sulfonylpyrrolidine-2-carbonyl]amino]propanoic acid.
Molecular Properties
| Compound Name | (2S)-3-(4-bromophenyl)-2-[[(2S)-5-hydroxy-1-(4-nitrophenyl)sulfonylpyrrolidine-2-carbonyl]amino]propanoic acid |
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| PubChem CID | 146458801 |
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| Molecular Formula | C20H20BrN3O8S |
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| Molecular Weight | 542.36 g/mol |
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| Exact Mass | 541.02 |
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| IUPAC Name | (2S)-3-(4-bromophenyl)-2-[[(2S)-5-hydroxy-1-(4-nitrophenyl)sulfonylpyrrolidine-2-carbonyl]amino]propanoic acid |
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| SMILES | O=C(O)[C@H](Cc1ccc(Br)cc1)NC(=O)[C@@H]1CCC(O)N1S(=O)(=O)c1ccc([N+](=O)[O-])cc1 |
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| InChI | InChI=1S/C20H20BrN3O8S/c21-13-3-1-12(2-4-13)11-16(20(27)28)22-19(26)17-9-10-18(25)23(17)33(31,32)15-7-5-14(6-8-15)24(29)30/h1-8,16-18,25H,9-11H2,(H,22,26)(H,27,28)/t16-,17-,18?/m0/s1 |
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| InChIKey | PGSCCRDOHRPDDZ-UBFHEZILSA-N |
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| XLogP | 1.64 |
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| TPSA | 167.15 Ų |
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| H-Bond Donors | 3 |
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| H-Bond Acceptors | 7 |
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| Rotatable Bonds | 8 |
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| Heavy Atoms | 33 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 542.36 |
| LogP ≤ 5 | 1.64 |
| H-Bond Donors ≤ 5 | 3 |
| H-Bond Acceptors ≤ 10 | 7 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of (2S)-3-(4-bromophenyl)-2-[[(2S)-5-hydroxy-1-(4-nitrophenyl)sulfonylpyrrolidine-2-carbonyl]amino]propanoic acid?
The IUPAC name of (2S)-3-(4-bromophenyl)-2-[[(2S)-5-hydroxy-1-(4-nitrophenyl)sulfonylpyrrolidine-2-carbonyl]amino]propanoic acid (CID 146458801) is (2S)-3-(4-bromophenyl)-2-[[(2S)-5-hydroxy-1-(4-nitrophenyl)sulfonylpyrrolidine-2-carbonyl]amino]propanoic acid.
What is the SMILES notation for (2S)-3-(4-bromophenyl)-2-[[(2S)-5-hydroxy-1-(4-nitrophenyl)sulfonylpyrrolidine-2-carbonyl]amino]propanoic acid?
The canonical SMILES for (2S)-3-(4-bromophenyl)-2-[[(2S)-5-hydroxy-1-(4-nitrophenyl)sulfonylpyrrolidine-2-carbonyl]amino]propanoic acid is O=C(O)[C@H](Cc1ccc(Br)cc1)NC(=O)[C@@H]1CCC(O)N1S(=O)(=O)c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of (2S)-3-(4-bromophenyl)-2-[[(2S)-5-hydroxy-1-(4-nitrophenyl)sulfonylpyrrolidine-2-carbonyl]amino]propanoic acid?
The InChIKey is PGSCCRDOHRPDDZ-UBFHEZILSA-N. The full InChI is InChI=1S/C20H20BrN3O8S/c21-13-3-1-12(2-4-13)11-16(20(27)28)22-19(26)17-9-10-18(25)23(17)33(31,32)15-7-5-14(6-8-15)24(29)30/h1-8,16-18,25H,9-11H2,(H,22,26)(H,27,28)/t16-,17-,18?/m0/s1.
What are the key properties of (2S)-3-(4-bromophenyl)-2-[[(2S)-5-hydroxy-1-(4-nitrophenyl)sulfonylpyrrolidine-2-carbonyl]amino]propanoic acid?
(2S)-3-(4-bromophenyl)-2-[[(2S)-5-hydroxy-1-(4-nitrophenyl)sulfonylpyrrolidine-2-carbonyl]amino]propanoic acid has a molecular weight of 542.36 g/mol, XLogP of 1.64, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-(4-bromophenyl)-2-[[(2S)-5-hydroxy-1-(4-nitrophenyl)sulfonylpyrrolidine-2-carbonyl]amino]propanoic acid is sourced from PubChem (CID 146458801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).