About (2S)-3-[4-[2-[[(5R)-3-[(4-chlorophenyl)methyl]-3-azabicyclo[3.1.0]hexan-6-yl]amino]ethoxy]phenyl]-2-cyanopropanoic acid
(2S)-3-[4-[2-[[(5R)-3-[(4-chlorophenyl)methyl]-3-azabicyclo[3.1.0]hexan-6-yl]amino]ethoxy]phenyl]-2-cyanopropanoic acid (PubChem CID 69176855) has the molecular formula C24H26ClN3O3
and a molecular weight of 439.94 g/mol. Its IUPAC name is (2S)-3-[4-[2-[[(5R)-3-[(4-chlorophenyl)methyl]-3-azabicyclo[3.1.0]hexan-6-yl]amino]ethoxy]phenyl]-2-cyanopropanoic acid.
Molecular Properties
| Compound Name | (2S)-3-[4-[2-[[(5R)-3-[(4-chlorophenyl)methyl]-3-azabicyclo[3.1.0]hexan-6-yl]amino]ethoxy]phenyl]-2-cyanopropanoic acid |
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| PubChem CID | 69176855 |
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| Molecular Formula | C24H26ClN3O3 |
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| Molecular Weight | 439.94 g/mol |
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| Exact Mass | 439.17 |
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| IUPAC Name | (2S)-3-[4-[2-[[(5R)-3-[(4-chlorophenyl)methyl]-3-azabicyclo[3.1.0]hexan-6-yl]amino]ethoxy]phenyl]-2-cyanopropanoic acid |
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| SMILES | N#C[C@H](Cc1ccc(OCCNC2C3CN(Cc4ccc(Cl)cc4)C[C@@H]32)cc1)C(=O)O |
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| InChI | InChI=1S/C24H26ClN3O3/c25-19-5-1-17(2-6-19)13-28-14-21-22(15-28)23(21)27-9-10-31-20-7-3-16(4-8-20)11-18(12-26)24(29)30/h1-8,18,21-23,27H,9-11,13-15H2,(H,29,30)/t18-,21-,22?,23?/m0/s1 |
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| InChIKey | BTONJEQGWIEHFL-RCQCBQKRSA-N |
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| XLogP | 3.21 |
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| TPSA | 85.59 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 5 |
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| Rotatable Bonds | 10 |
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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 | 439.94 |
| LogP ≤ 5 | 3.21 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 5 |
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 (2S)-3-[4-[2-[[(5R)-3-[(4-chlorophenyl)methyl]-3-azabicyclo[3.1.0]hexan-6-yl]amino]ethoxy]phenyl]-2-cyanopropanoic acid?
The IUPAC name of (2S)-3-[4-[2-[[(5R)-3-[(4-chlorophenyl)methyl]-3-azabicyclo[3.1.0]hexan-6-yl]amino]ethoxy]phenyl]-2-cyanopropanoic acid (CID 69176855) is (2S)-3-[4-[2-[[(5R)-3-[(4-chlorophenyl)methyl]-3-azabicyclo[3.1.0]hexan-6-yl]amino]ethoxy]phenyl]-2-cyanopropanoic acid.
What is the SMILES notation for (2S)-3-[4-[2-[[(5R)-3-[(4-chlorophenyl)methyl]-3-azabicyclo[3.1.0]hexan-6-yl]amino]ethoxy]phenyl]-2-cyanopropanoic acid?
The canonical SMILES for (2S)-3-[4-[2-[[(5R)-3-[(4-chlorophenyl)methyl]-3-azabicyclo[3.1.0]hexan-6-yl]amino]ethoxy]phenyl]-2-cyanopropanoic acid is N#C[C@H](Cc1ccc(OCCNC2C3CN(Cc4ccc(Cl)cc4)C[C@@H]32)cc1)C(=O)O.
What is the InChIKey of (2S)-3-[4-[2-[[(5R)-3-[(4-chlorophenyl)methyl]-3-azabicyclo[3.1.0]hexan-6-yl]amino]ethoxy]phenyl]-2-cyanopropanoic acid?
The InChIKey is BTONJEQGWIEHFL-RCQCBQKRSA-N. The full InChI is InChI=1S/C24H26ClN3O3/c25-19-5-1-17(2-6-19)13-28-14-21-22(15-28)23(21)27-9-10-31-20-7-3-16(4-8-20)11-18(12-26)24(29)30/h1-8,18,21-23,27H,9-11,13-15H2,(H,29,30)/t18-,21-,22?,23?/m0/s1.
What are the key properties of (2S)-3-[4-[2-[[(5R)-3-[(4-chlorophenyl)methyl]-3-azabicyclo[3.1.0]hexan-6-yl]amino]ethoxy]phenyl]-2-cyanopropanoic acid?
(2S)-3-[4-[2-[[(5R)-3-[(4-chlorophenyl)methyl]-3-azabicyclo[3.1.0]hexan-6-yl]amino]ethoxy]phenyl]-2-cyanopropanoic acid has a molecular weight of 439.94 g/mol, XLogP of 3.21, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-[4-[2-[[(5R)-3-[(4-chlorophenyl)methyl]-3-azabicyclo[3.1.0]hexan-6-yl]amino]ethoxy]phenyl]-2-cyanopropanoic acid is sourced from PubChem (CID 69176855), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).