About 3-[(5S)-4-(3-amino-5-chloro-2-pyridinyl)-3-(4-chlorophenyl)-5-(2-methylpropyl)piperazin-1-yl]-3-oxopropanoic acid
3-[(5S)-4-(3-amino-5-chloro-2-pyridinyl)-3-(4-chlorophenyl)-5-(2-methylpropyl)piperazin-1-yl]-3-oxopropanoic acid (PubChem CID 166034019) has the molecular formula C22H26Cl2N4O3
and a molecular weight of 465.38 g/mol. Its IUPAC name is 3-[(5S)-4-(3-amino-5-chloro-2-pyridinyl)-3-(4-chlorophenyl)-5-(2-methylpropyl)piperazin-1-yl]-3-oxopropanoic acid.
Molecular Properties
| Compound Name | 3-[(5S)-4-(3-amino-5-chloro-2-pyridinyl)-3-(4-chlorophenyl)-5-(2-methylpropyl)piperazin-1-yl]-3-oxopropanoic acid |
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| PubChem CID | 166034019 |
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| Molecular Formula | C22H26Cl2N4O3 |
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| Molecular Weight | 465.38 g/mol |
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| Exact Mass | 464.14 |
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| IUPAC Name | 3-[(5S)-4-(3-amino-5-chloro-2-pyridinyl)-3-(4-chlorophenyl)-5-(2-methylpropyl)piperazin-1-yl]-3-oxopropanoic acid |
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| SMILES | CC(C)C[C@H]1CN(C(=O)CC(=O)O)CC(c2ccc(Cl)cc2)N1c1ncc(Cl)cc1N |
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| InChI | InChI=1S/C22H26Cl2N4O3/c1-13(2)7-17-11-27(20(29)9-21(30)31)12-19(14-3-5-15(23)6-4-14)28(17)22-18(25)8-16(24)10-26-22/h3-6,8,10,13,17,19H,7,9,11-12,25H2,1-2H3,(H,30,31)/t17-,19?/m0/s1 |
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| InChIKey | BCURZNRLBFGNAN-KKFHFHRHSA-N |
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| XLogP | 4.25 |
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| TPSA | 99.76 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 5 |
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| Rotatable Bonds | 6 |
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| Heavy Atoms | 31 |
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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 | 465.38 |
| LogP ≤ 5 | 4.25 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 5 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of 3-[(5S)-4-(3-amino-5-chloro-2-pyridinyl)-3-(4-chlorophenyl)-5-(2-methylpropyl)piperazin-1-yl]-3-oxopropanoic acid?
The IUPAC name of 3-[(5S)-4-(3-amino-5-chloro-2-pyridinyl)-3-(4-chlorophenyl)-5-(2-methylpropyl)piperazin-1-yl]-3-oxopropanoic acid (CID 166034019) is 3-[(5S)-4-(3-amino-5-chloro-2-pyridinyl)-3-(4-chlorophenyl)-5-(2-methylpropyl)piperazin-1-yl]-3-oxopropanoic acid.
What is the SMILES notation for 3-[(5S)-4-(3-amino-5-chloro-2-pyridinyl)-3-(4-chlorophenyl)-5-(2-methylpropyl)piperazin-1-yl]-3-oxopropanoic acid?
The canonical SMILES for 3-[(5S)-4-(3-amino-5-chloro-2-pyridinyl)-3-(4-chlorophenyl)-5-(2-methylpropyl)piperazin-1-yl]-3-oxopropanoic acid is CC(C)C[C@H]1CN(C(=O)CC(=O)O)CC(c2ccc(Cl)cc2)N1c1ncc(Cl)cc1N.
What is the InChIKey of 3-[(5S)-4-(3-amino-5-chloro-2-pyridinyl)-3-(4-chlorophenyl)-5-(2-methylpropyl)piperazin-1-yl]-3-oxopropanoic acid?
The InChIKey is BCURZNRLBFGNAN-KKFHFHRHSA-N. The full InChI is InChI=1S/C22H26Cl2N4O3/c1-13(2)7-17-11-27(20(29)9-21(30)31)12-19(14-3-5-15(23)6-4-14)28(17)22-18(25)8-16(24)10-26-22/h3-6,8,10,13,17,19H,7,9,11-12,25H2,1-2H3,(H,30,31)/t17-,19?/m0/s1.
What are the key properties of 3-[(5S)-4-(3-amino-5-chloro-2-pyridinyl)-3-(4-chlorophenyl)-5-(2-methylpropyl)piperazin-1-yl]-3-oxopropanoic acid?
3-[(5S)-4-(3-amino-5-chloro-2-pyridinyl)-3-(4-chlorophenyl)-5-(2-methylpropyl)piperazin-1-yl]-3-oxopropanoic acid has a molecular weight of 465.38 g/mol, XLogP of 4.25, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(5S)-4-(3-amino-5-chloro-2-pyridinyl)-3-(4-chlorophenyl)-5-(2-methylpropyl)piperazin-1-yl]-3-oxopropanoic acid is sourced from PubChem (CID 166034019), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).