About (2S)-2-amino-4-[[2-[(3-methylphenyl)methoxy]phenyl]methyl-[[7-[(3-methylphenyl)methoxy]quinolin-8-yl]methyl]amino]butanoic acid
(2S)-2-amino-4-[[2-[(3-methylphenyl)methoxy]phenyl]methyl-[[7-[(3-methylphenyl)methoxy]quinolin-8-yl]methyl]amino]butanoic acid (PubChem CID 146476558) has the molecular formula C37H39N3O4
and a molecular weight of 589.74 g/mol. Its IUPAC name is (2S)-2-amino-4-[[2-[(3-methylphenyl)methoxy]phenyl]methyl-[[7-[(3-methylphenyl)methoxy]quinolin-8-yl]methyl]amino]butanoic acid.
Molecular Properties
| Compound Name | (2S)-2-amino-4-[[2-[(3-methylphenyl)methoxy]phenyl]methyl-[[7-[(3-methylphenyl)methoxy]quinolin-8-yl]methyl]amino]butanoic acid |
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| PubChem CID | 146476558 |
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| Molecular Formula | C37H39N3O4 |
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| Molecular Weight | 589.74 g/mol |
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| Exact Mass | 589.29 |
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| IUPAC Name | (2S)-2-amino-4-[[2-[(3-methylphenyl)methoxy]phenyl]methyl-[[7-[(3-methylphenyl)methoxy]quinolin-8-yl]methyl]amino]butanoic acid |
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| SMILES | Cc1cccc(COc2ccccc2CN(CC[C@H](N)C(=O)O)Cc2c(OCc3cccc(C)c3)ccc3cccnc23)c1 |
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| InChI | InChI=1S/C37H39N3O4/c1-26-8-5-10-28(20-26)24-43-34-14-4-3-12-31(34)22-40(19-17-33(38)37(41)42)23-32-35(16-15-30-13-7-18-39-36(30)32)44-25-29-11-6-9-27(2)21-29/h3-16,18,20-21,33H,17,19,22-25,38H2,1-2H3,(H,41,42)/t33-/m0/s1 |
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| InChIKey | OPWSDDCLQNUUPY-XIFFEERXSA-N |
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| XLogP | 6.81 |
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| TPSA | 97.91 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 6 |
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| Rotatable Bonds | 14 |
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| Heavy Atoms | 44 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 589.74 |
| LogP ≤ 5 | 6.81 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 6 |
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Frequently Asked Questions
What is the IUPAC name of (2S)-2-amino-4-[[2-[(3-methylphenyl)methoxy]phenyl]methyl-[[7-[(3-methylphenyl)methoxy]quinolin-8-yl]methyl]amino]butanoic acid?
The IUPAC name of (2S)-2-amino-4-[[2-[(3-methylphenyl)methoxy]phenyl]methyl-[[7-[(3-methylphenyl)methoxy]quinolin-8-yl]methyl]amino]butanoic acid (CID 146476558) is (2S)-2-amino-4-[[2-[(3-methylphenyl)methoxy]phenyl]methyl-[[7-[(3-methylphenyl)methoxy]quinolin-8-yl]methyl]amino]butanoic acid.
What is the SMILES notation for (2S)-2-amino-4-[[2-[(3-methylphenyl)methoxy]phenyl]methyl-[[7-[(3-methylphenyl)methoxy]quinolin-8-yl]methyl]amino]butanoic acid?
The canonical SMILES for (2S)-2-amino-4-[[2-[(3-methylphenyl)methoxy]phenyl]methyl-[[7-[(3-methylphenyl)methoxy]quinolin-8-yl]methyl]amino]butanoic acid is Cc1cccc(COc2ccccc2CN(CC[C@H](N)C(=O)O)Cc2c(OCc3cccc(C)c3)ccc3cccnc23)c1.
What is the InChIKey of (2S)-2-amino-4-[[2-[(3-methylphenyl)methoxy]phenyl]methyl-[[7-[(3-methylphenyl)methoxy]quinolin-8-yl]methyl]amino]butanoic acid?
The InChIKey is OPWSDDCLQNUUPY-XIFFEERXSA-N. The full InChI is InChI=1S/C37H39N3O4/c1-26-8-5-10-28(20-26)24-43-34-14-4-3-12-31(34)22-40(19-17-33(38)37(41)42)23-32-35(16-15-30-13-7-18-39-36(30)32)44-25-29-11-6-9-27(2)21-29/h3-16,18,20-21,33H,17,19,22-25,38H2,1-2H3,(H,41,42)/t33-/m0/s1.
What are the key properties of (2S)-2-amino-4-[[2-[(3-methylphenyl)methoxy]phenyl]methyl-[[7-[(3-methylphenyl)methoxy]quinolin-8-yl]methyl]amino]butanoic acid?
(2S)-2-amino-4-[[2-[(3-methylphenyl)methoxy]phenyl]methyl-[[7-[(3-methylphenyl)methoxy]quinolin-8-yl]methyl]amino]butanoic acid has a molecular weight of 589.74 g/mol, XLogP of 6.81, 14 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-4-[[2-[(3-methylphenyl)methoxy]phenyl]methyl-[[7-[(3-methylphenyl)methoxy]quinolin-8-yl]methyl]amino]butanoic acid is sourced from PubChem (CID 146476558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).