About (2S)-3-phenyl-2-[[(2S)-1-[(E)-3-[6-(trifluoromethyl)-3-pyridinyl]prop-2-enoyl]pyrrolidine-2-carbonyl]amino]propanoic acid
(2S)-3-phenyl-2-[[(2S)-1-[(E)-3-[6-(trifluoromethyl)-3-pyridinyl]prop-2-enoyl]pyrrolidine-2-carbonyl]amino]propanoic acid (PubChem CID 172645874) has the molecular formula C23H22F3N3O4
and a molecular weight of 461.44 g/mol. Its IUPAC name is (2S)-3-phenyl-2-[[(2S)-1-[(E)-3-[6-(trifluoromethyl)-3-pyridinyl]prop-2-enoyl]pyrrolidine-2-carbonyl]amino]propanoic acid.
Molecular Properties
| Compound Name | (2S)-3-phenyl-2-[[(2S)-1-[(E)-3-[6-(trifluoromethyl)-3-pyridinyl]prop-2-enoyl]pyrrolidine-2-carbonyl]amino]propanoic acid |
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| PubChem CID | 172645874 |
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| Molecular Formula | C23H22F3N3O4 |
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| Molecular Weight | 461.44 g/mol |
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| Exact Mass | 461.16 |
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| IUPAC Name | (2S)-3-phenyl-2-[[(2S)-1-[(E)-3-[6-(trifluoromethyl)-3-pyridinyl]prop-2-enoyl]pyrrolidine-2-carbonyl]amino]propanoic acid |
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| SMILES | O=C(O)[C@H](Cc1ccccc1)NC(=O)[C@@H]1CCCN1C(=O)/C=C/c1ccc(C(F)(F)F)nc1 |
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| InChI | InChI=1S/C23H22F3N3O4/c24-23(25,26)19-10-8-16(14-27-19)9-11-20(30)29-12-4-7-18(29)21(31)28-17(22(32)33)13-15-5-2-1-3-6-15/h1-3,5-6,8-11,14,17-18H,4,7,12-13H2,(H,28,31)(H,32,33)/b11-9+/t17-,18-/m0/s1 |
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| InChIKey | ZJRLBVNIRIZVPV-HNDWKTGHSA-N |
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| XLogP | 2.92 |
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| TPSA | 99.60 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 4 |
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| Rotatable Bonds | 7 |
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| Heavy Atoms | 33 |
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| Complexity | — |
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Lipinski Rule of Five
Passes Rule of Five
| Rule | Value |
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| MW ≤ 500 | 461.44 |
| LogP ≤ 5 | 2.92 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 4 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of (2S)-3-phenyl-2-[[(2S)-1-[(E)-3-[6-(trifluoromethyl)-3-pyridinyl]prop-2-enoyl]pyrrolidine-2-carbonyl]amino]propanoic acid?
The IUPAC name of (2S)-3-phenyl-2-[[(2S)-1-[(E)-3-[6-(trifluoromethyl)-3-pyridinyl]prop-2-enoyl]pyrrolidine-2-carbonyl]amino]propanoic acid (CID 172645874) is (2S)-3-phenyl-2-[[(2S)-1-[(E)-3-[6-(trifluoromethyl)-3-pyridinyl]prop-2-enoyl]pyrrolidine-2-carbonyl]amino]propanoic acid.
What is the SMILES notation for (2S)-3-phenyl-2-[[(2S)-1-[(E)-3-[6-(trifluoromethyl)-3-pyridinyl]prop-2-enoyl]pyrrolidine-2-carbonyl]amino]propanoic acid?
The canonical SMILES for (2S)-3-phenyl-2-[[(2S)-1-[(E)-3-[6-(trifluoromethyl)-3-pyridinyl]prop-2-enoyl]pyrrolidine-2-carbonyl]amino]propanoic acid is O=C(O)[C@H](Cc1ccccc1)NC(=O)[C@@H]1CCCN1C(=O)/C=C/c1ccc(C(F)(F)F)nc1.
What is the InChIKey of (2S)-3-phenyl-2-[[(2S)-1-[(E)-3-[6-(trifluoromethyl)-3-pyridinyl]prop-2-enoyl]pyrrolidine-2-carbonyl]amino]propanoic acid?
The InChIKey is ZJRLBVNIRIZVPV-HNDWKTGHSA-N. The full InChI is InChI=1S/C23H22F3N3O4/c24-23(25,26)19-10-8-16(14-27-19)9-11-20(30)29-12-4-7-18(29)21(31)28-17(22(32)33)13-15-5-2-1-3-6-15/h1-3,5-6,8-11,14,17-18H,4,7,12-13H2,(H,28,31)(H,32,33)/b11-9+/t17-,18-/m0/s1.
What are the key properties of (2S)-3-phenyl-2-[[(2S)-1-[(E)-3-[6-(trifluoromethyl)-3-pyridinyl]prop-2-enoyl]pyrrolidine-2-carbonyl]amino]propanoic acid?
(2S)-3-phenyl-2-[[(2S)-1-[(E)-3-[6-(trifluoromethyl)-3-pyridinyl]prop-2-enoyl]pyrrolidine-2-carbonyl]amino]propanoic acid has a molecular weight of 461.44 g/mol, XLogP of 2.92, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-phenyl-2-[[(2S)-1-[(E)-3-[6-(trifluoromethyl)-3-pyridinyl]prop-2-enoyl]pyrrolidine-2-carbonyl]amino]propanoic acid is sourced from PubChem (CID 172645874), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).