About 4-[(2S)-2-[[(4-amino-5-chloro-2-ethoxybenzoyl)amino]methyl]morpholin-4-yl]-4-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]butanoic acid
4-[(2S)-2-[[(4-amino-5-chloro-2-ethoxybenzoyl)amino]methyl]morpholin-4-yl]-4-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]butanoic acid (PubChem CID 68572949) has the molecular formula C25H37ClN4O5
and a molecular weight of 509.05 g/mol. Its IUPAC name is 4-[(2S)-2-[[(4-amino-5-chloro-2-ethoxybenzoyl)amino]methyl]morpholin-4-yl]-4-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]butanoic acid.
Molecular Properties
| Compound Name | 4-[(2S)-2-[[(4-amino-5-chloro-2-ethoxybenzoyl)amino]methyl]morpholin-4-yl]-4-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]butanoic acid |
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| PubChem CID | 68572949 |
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| Molecular Formula | C25H37ClN4O5 |
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| Molecular Weight | 509.05 g/mol |
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| Exact Mass | 508.25 |
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| IUPAC Name | 4-[(2S)-2-[[(4-amino-5-chloro-2-ethoxybenzoyl)amino]methyl]morpholin-4-yl]-4-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]butanoic acid |
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| SMILES | CCOc1cc(N)c(Cl)cc1C(=O)NC[C@H]1CN(C(CCC(=O)O)[C@H]2CN3CCC2CC3)CCO1 |
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| InChI | InChI=1S/C25H37ClN4O5/c1-2-34-23-12-21(27)20(26)11-18(23)25(33)28-13-17-14-30(9-10-35-17)22(3-4-24(31)32)19-15-29-7-5-16(19)6-8-29/h11-12,16-17,19,22H,2-10,13-15,27H2,1H3,(H,28,33)(H,31,32)/t17-,19-,22?/m0/s1 |
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| InChIKey | KQBGOVIUEMBUTQ-UYJNAUHUSA-N |
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| XLogP | 2.33 |
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| TPSA | 117.36 Ų |
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| H-Bond Donors | 3 |
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| H-Bond Acceptors | 7 |
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| Rotatable Bonds | 10 |
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| Heavy Atoms | 35 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 509.05 |
| LogP ≤ 5 | 2.33 |
| H-Bond Donors ≤ 5 | 3 |
| H-Bond Acceptors ≤ 10 | 7 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'aniline', 'substructure': 'N/A'} |
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Analyze 4-[(2S)-2-[[(4-amino-5-chloro-2-ethoxybenzoyl)amino]methyl]morpholin-4-yl]-4-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]butanoic acid with MolForge
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Frequently Asked Questions
What is the IUPAC name of 4-[(2S)-2-[[(4-amino-5-chloro-2-ethoxybenzoyl)amino]methyl]morpholin-4-yl]-4-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]butanoic acid?
The IUPAC name of 4-[(2S)-2-[[(4-amino-5-chloro-2-ethoxybenzoyl)amino]methyl]morpholin-4-yl]-4-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]butanoic acid (CID 68572949) is 4-[(2S)-2-[[(4-amino-5-chloro-2-ethoxybenzoyl)amino]methyl]morpholin-4-yl]-4-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]butanoic acid.
What is the SMILES notation for 4-[(2S)-2-[[(4-amino-5-chloro-2-ethoxybenzoyl)amino]methyl]morpholin-4-yl]-4-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]butanoic acid?
The canonical SMILES for 4-[(2S)-2-[[(4-amino-5-chloro-2-ethoxybenzoyl)amino]methyl]morpholin-4-yl]-4-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]butanoic acid is CCOc1cc(N)c(Cl)cc1C(=O)NC[C@H]1CN(C(CCC(=O)O)[C@H]2CN3CCC2CC3)CCO1.
What is the InChIKey of 4-[(2S)-2-[[(4-amino-5-chloro-2-ethoxybenzoyl)amino]methyl]morpholin-4-yl]-4-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]butanoic acid?
The InChIKey is KQBGOVIUEMBUTQ-UYJNAUHUSA-N. The full InChI is InChI=1S/C25H37ClN4O5/c1-2-34-23-12-21(27)20(26)11-18(23)25(33)28-13-17-14-30(9-10-35-17)22(3-4-24(31)32)19-15-29-7-5-16(19)6-8-29/h11-12,16-17,19,22H,2-10,13-15,27H2,1H3,(H,28,33)(H,31,32)/t17-,19-,22?/m0/s1.
What are the key properties of 4-[(2S)-2-[[(4-amino-5-chloro-2-ethoxybenzoyl)amino]methyl]morpholin-4-yl]-4-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]butanoic acid?
4-[(2S)-2-[[(4-amino-5-chloro-2-ethoxybenzoyl)amino]methyl]morpholin-4-yl]-4-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]butanoic acid has a molecular weight of 509.05 g/mol, XLogP of 2.33, 10 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2S)-2-[[(4-amino-5-chloro-2-ethoxybenzoyl)amino]methyl]morpholin-4-yl]-4-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]butanoic acid is sourced from PubChem (CID 68572949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).