About 2-[2-[[4-(2-chlorophenyl)-3-ethoxycarbonyl-4-(2-methoxy-2-oxoethyl)-1H-pyridin-2-yl]methoxy]ethylamino]butanedioic acid
2-[2-[[4-(2-chlorophenyl)-3-ethoxycarbonyl-4-(2-methoxy-2-oxoethyl)-1H-pyridin-2-yl]methoxy]ethylamino]butanedioic acid (PubChem CID 142787205) has the molecular formula C24H29ClN2O9
and a molecular weight of 524.95 g/mol. Its IUPAC name is 2-[2-[[4-(2-chlorophenyl)-3-ethoxycarbonyl-4-(2-methoxy-2-oxoethyl)-1H-pyridin-2-yl]methoxy]ethylamino]butanedioic acid.
Molecular Properties
| Compound Name | 2-[2-[[4-(2-chlorophenyl)-3-ethoxycarbonyl-4-(2-methoxy-2-oxoethyl)-1H-pyridin-2-yl]methoxy]ethylamino]butanedioic acid |
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| PubChem CID | 142787205 |
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| Molecular Formula | C24H29ClN2O9 |
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| Molecular Weight | 524.95 g/mol |
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| Exact Mass | 524.16 |
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| IUPAC Name | 2-[2-[[4-(2-chlorophenyl)-3-ethoxycarbonyl-4-(2-methoxy-2-oxoethyl)-1H-pyridin-2-yl]methoxy]ethylamino]butanedioic acid |
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| SMILES | CCOC(=O)C1=C(COCCNC(CC(=O)O)C(=O)O)NC=CC1(CC(=O)OC)c1ccccc1Cl |
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| InChI | InChI=1S/C24H29ClN2O9/c1-3-36-23(33)21-18(14-35-11-10-27-17(22(31)32)12-19(28)29)26-9-8-24(21,13-20(30)34-2)15-6-4-5-7-16(15)25/h4-9,17,26-27H,3,10-14H2,1-2H3,(H,28,29)(H,31,32) |
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| InChIKey | JBQXJHXUWDXGMP-UHFFFAOYSA-N |
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| XLogP | 1.61 |
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| TPSA | 160.49 Ų |
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| H-Bond Donors | 4 |
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| H-Bond Acceptors | 9 |
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| Rotatable Bonds | 14 |
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| Heavy Atoms | 36 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 524.95 |
| LogP ≤ 5 | 1.61 |
| H-Bond Donors ≤ 5 | 4 |
| H-Bond Acceptors ≤ 10 | 9 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of 2-[2-[[4-(2-chlorophenyl)-3-ethoxycarbonyl-4-(2-methoxy-2-oxoethyl)-1H-pyridin-2-yl]methoxy]ethylamino]butanedioic acid?
The IUPAC name of 2-[2-[[4-(2-chlorophenyl)-3-ethoxycarbonyl-4-(2-methoxy-2-oxoethyl)-1H-pyridin-2-yl]methoxy]ethylamino]butanedioic acid (CID 142787205) is 2-[2-[[4-(2-chlorophenyl)-3-ethoxycarbonyl-4-(2-methoxy-2-oxoethyl)-1H-pyridin-2-yl]methoxy]ethylamino]butanedioic acid.
What is the SMILES notation for 2-[2-[[4-(2-chlorophenyl)-3-ethoxycarbonyl-4-(2-methoxy-2-oxoethyl)-1H-pyridin-2-yl]methoxy]ethylamino]butanedioic acid?
The canonical SMILES for 2-[2-[[4-(2-chlorophenyl)-3-ethoxycarbonyl-4-(2-methoxy-2-oxoethyl)-1H-pyridin-2-yl]methoxy]ethylamino]butanedioic acid is CCOC(=O)C1=C(COCCNC(CC(=O)O)C(=O)O)NC=CC1(CC(=O)OC)c1ccccc1Cl.
What is the InChIKey of 2-[2-[[4-(2-chlorophenyl)-3-ethoxycarbonyl-4-(2-methoxy-2-oxoethyl)-1H-pyridin-2-yl]methoxy]ethylamino]butanedioic acid?
The InChIKey is JBQXJHXUWDXGMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29ClN2O9/c1-3-36-23(33)21-18(14-35-11-10-27-17(22(31)32)12-19(28)29)26-9-8-24(21,13-20(30)34-2)15-6-4-5-7-16(15)25/h4-9,17,26-27H,3,10-14H2,1-2H3,(H,28,29)(H,31,32).
What are the key properties of 2-[2-[[4-(2-chlorophenyl)-3-ethoxycarbonyl-4-(2-methoxy-2-oxoethyl)-1H-pyridin-2-yl]methoxy]ethylamino]butanedioic acid?
2-[2-[[4-(2-chlorophenyl)-3-ethoxycarbonyl-4-(2-methoxy-2-oxoethyl)-1H-pyridin-2-yl]methoxy]ethylamino]butanedioic acid has a molecular weight of 524.95 g/mol, XLogP of 1.61, 14 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[[4-(2-chlorophenyl)-3-ethoxycarbonyl-4-(2-methoxy-2-oxoethyl)-1H-pyridin-2-yl]methoxy]ethylamino]butanedioic acid is sourced from PubChem (CID 142787205), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).