About (2S)-2-acetamido-3-[4-[[4-[3-[(4-pentan-3-yl-N-propan-2-ylanilino)methyl]phenyl]phenyl]methoxy]phenyl]propanoic acid
(2S)-2-acetamido-3-[4-[[4-[3-[(4-pentan-3-yl-N-propan-2-ylanilino)methyl]phenyl]phenyl]methoxy]phenyl]propanoic acid (PubChem CID 46230054) has the molecular formula C39H46N2O4
and a molecular weight of 606.81 g/mol. Its IUPAC name is (2S)-2-acetamido-3-[4-[[4-[3-[(4-pentan-3-yl-N-propan-2-ylanilino)methyl]phenyl]phenyl]methoxy]phenyl]propanoic acid.
Molecular Properties
| Compound Name | (2S)-2-acetamido-3-[4-[[4-[3-[(4-pentan-3-yl-N-propan-2-ylanilino)methyl]phenyl]phenyl]methoxy]phenyl]propanoic acid |
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| PubChem CID | 46230054 |
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| Molecular Formula | C39H46N2O4 |
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| Molecular Weight | 606.81 g/mol |
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| Exact Mass | 606.35 |
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| IUPAC Name | (2S)-2-acetamido-3-[4-[[4-[3-[(4-pentan-3-yl-N-propan-2-ylanilino)methyl]phenyl]phenyl]methoxy]phenyl]propanoic acid |
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| SMILES | CCC(CC)c1ccc(N(Cc2cccc(-c3ccc(COc4ccc(C[C@H](NC(C)=O)C(=O)O)cc4)cc3)c2)C(C)C)cc1 |
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| InChI | InChI=1S/C39H46N2O4/c1-6-32(7-2)33-17-19-36(20-18-33)41(27(3)4)25-31-9-8-10-35(23-31)34-15-11-30(12-16-34)26-45-37-21-13-29(14-22-37)24-38(39(43)44)40-28(5)42/h8-23,27,32,38H,6-7,24-26H2,1-5H3,(H,40,42)(H,43,44)/t38-/m0/s1 |
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| InChIKey | JDFRKUJJQWZYGD-LHEWISCISA-N |
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| XLogP | 8.38 |
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| TPSA | 78.87 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 4 |
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| Rotatable Bonds | 15 |
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| Heavy Atoms | 45 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 606.81 |
| LogP ≤ 5 | 8.38 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 4 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of (2S)-2-acetamido-3-[4-[[4-[3-[(4-pentan-3-yl-N-propan-2-ylanilino)methyl]phenyl]phenyl]methoxy]phenyl]propanoic acid?
The IUPAC name of (2S)-2-acetamido-3-[4-[[4-[3-[(4-pentan-3-yl-N-propan-2-ylanilino)methyl]phenyl]phenyl]methoxy]phenyl]propanoic acid (CID 46230054) is (2S)-2-acetamido-3-[4-[[4-[3-[(4-pentan-3-yl-N-propan-2-ylanilino)methyl]phenyl]phenyl]methoxy]phenyl]propanoic acid.
What is the SMILES notation for (2S)-2-acetamido-3-[4-[[4-[3-[(4-pentan-3-yl-N-propan-2-ylanilino)methyl]phenyl]phenyl]methoxy]phenyl]propanoic acid?
The canonical SMILES for (2S)-2-acetamido-3-[4-[[4-[3-[(4-pentan-3-yl-N-propan-2-ylanilino)methyl]phenyl]phenyl]methoxy]phenyl]propanoic acid is CCC(CC)c1ccc(N(Cc2cccc(-c3ccc(COc4ccc(C[C@H](NC(C)=O)C(=O)O)cc4)cc3)c2)C(C)C)cc1.
What is the InChIKey of (2S)-2-acetamido-3-[4-[[4-[3-[(4-pentan-3-yl-N-propan-2-ylanilino)methyl]phenyl]phenyl]methoxy]phenyl]propanoic acid?
The InChIKey is JDFRKUJJQWZYGD-LHEWISCISA-N. The full InChI is InChI=1S/C39H46N2O4/c1-6-32(7-2)33-17-19-36(20-18-33)41(27(3)4)25-31-9-8-10-35(23-31)34-15-11-30(12-16-34)26-45-37-21-13-29(14-22-37)24-38(39(43)44)40-28(5)42/h8-23,27,32,38H,6-7,24-26H2,1-5H3,(H,40,42)(H,43,44)/t38-/m0/s1.
What are the key properties of (2S)-2-acetamido-3-[4-[[4-[3-[(4-pentan-3-yl-N-propan-2-ylanilino)methyl]phenyl]phenyl]methoxy]phenyl]propanoic acid?
(2S)-2-acetamido-3-[4-[[4-[3-[(4-pentan-3-yl-N-propan-2-ylanilino)methyl]phenyl]phenyl]methoxy]phenyl]propanoic acid has a molecular weight of 606.81 g/mol, XLogP of 8.38, 15 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-acetamido-3-[4-[[4-[3-[(4-pentan-3-yl-N-propan-2-ylanilino)methyl]phenyl]phenyl]methoxy]phenyl]propanoic acid is sourced from PubChem (CID 46230054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).