About 3-[[4-[[(1S)-2-[[5-(4-tert-butylphenyl)-2-pyridinyl]oxy]-1-phenylethyl]amino]benzoyl]amino]-2-hydroxypropanoic acid
3-[[4-[[(1S)-2-[[5-(4-tert-butylphenyl)-2-pyridinyl]oxy]-1-phenylethyl]amino]benzoyl]amino]-2-hydroxypropanoic acid (PubChem CID 146224554) has the molecular formula C33H35N3O5
and a molecular weight of 553.66 g/mol. Its IUPAC name is 3-[[4-[[(1S)-2-[[5-(4-tert-butylphenyl)-2-pyridinyl]oxy]-1-phenylethyl]amino]benzoyl]amino]-2-hydroxypropanoic acid.
Molecular Properties
| Compound Name | 3-[[4-[[(1S)-2-[[5-(4-tert-butylphenyl)-2-pyridinyl]oxy]-1-phenylethyl]amino]benzoyl]amino]-2-hydroxypropanoic acid |
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| PubChem CID | 146224554 |
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| Molecular Formula | C33H35N3O5 |
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| Molecular Weight | 553.66 g/mol |
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| Exact Mass | 553.26 |
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| IUPAC Name | 3-[[4-[[(1S)-2-[[5-(4-tert-butylphenyl)-2-pyridinyl]oxy]-1-phenylethyl]amino]benzoyl]amino]-2-hydroxypropanoic acid |
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| SMILES | CC(C)(C)c1ccc(-c2ccc(OC[C@@H](Nc3ccc(C(=O)NCC(O)C(=O)O)cc3)c3ccccc3)nc2)cc1 |
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| InChI | InChI=1S/C33H35N3O5/c1-33(2,3)26-14-9-22(10-15-26)25-13-18-30(34-19-25)41-21-28(23-7-5-4-6-8-23)36-27-16-11-24(12-17-27)31(38)35-20-29(37)32(39)40/h4-19,28-29,36-37H,20-21H2,1-3H3,(H,35,38)(H,39,40)/t28-,29?/m1/s1 |
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| InChIKey | KUVGIMDPXNIWRL-FICMROCWSA-N |
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| XLogP | 5.45 |
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| TPSA | 120.78 Ų |
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| H-Bond Donors | 4 |
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| H-Bond Acceptors | 6 |
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| Rotatable Bonds | 11 |
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| Heavy Atoms | 41 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 553.66 |
| LogP ≤ 5 | 5.45 |
| H-Bond Donors ≤ 5 | 4 |
| H-Bond Acceptors ≤ 10 | 6 |
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Frequently Asked Questions
What is the IUPAC name of 3-[[4-[[(1S)-2-[[5-(4-tert-butylphenyl)-2-pyridinyl]oxy]-1-phenylethyl]amino]benzoyl]amino]-2-hydroxypropanoic acid?
The IUPAC name of 3-[[4-[[(1S)-2-[[5-(4-tert-butylphenyl)-2-pyridinyl]oxy]-1-phenylethyl]amino]benzoyl]amino]-2-hydroxypropanoic acid (CID 146224554) is 3-[[4-[[(1S)-2-[[5-(4-tert-butylphenyl)-2-pyridinyl]oxy]-1-phenylethyl]amino]benzoyl]amino]-2-hydroxypropanoic acid.
What is the SMILES notation for 3-[[4-[[(1S)-2-[[5-(4-tert-butylphenyl)-2-pyridinyl]oxy]-1-phenylethyl]amino]benzoyl]amino]-2-hydroxypropanoic acid?
The canonical SMILES for 3-[[4-[[(1S)-2-[[5-(4-tert-butylphenyl)-2-pyridinyl]oxy]-1-phenylethyl]amino]benzoyl]amino]-2-hydroxypropanoic acid is CC(C)(C)c1ccc(-c2ccc(OC[C@@H](Nc3ccc(C(=O)NCC(O)C(=O)O)cc3)c3ccccc3)nc2)cc1.
What is the InChIKey of 3-[[4-[[(1S)-2-[[5-(4-tert-butylphenyl)-2-pyridinyl]oxy]-1-phenylethyl]amino]benzoyl]amino]-2-hydroxypropanoic acid?
The InChIKey is KUVGIMDPXNIWRL-FICMROCWSA-N. The full InChI is InChI=1S/C33H35N3O5/c1-33(2,3)26-14-9-22(10-15-26)25-13-18-30(34-19-25)41-21-28(23-7-5-4-6-8-23)36-27-16-11-24(12-17-27)31(38)35-20-29(37)32(39)40/h4-19,28-29,36-37H,20-21H2,1-3H3,(H,35,38)(H,39,40)/t28-,29?/m1/s1.
What are the key properties of 3-[[4-[[(1S)-2-[[5-(4-tert-butylphenyl)-2-pyridinyl]oxy]-1-phenylethyl]amino]benzoyl]amino]-2-hydroxypropanoic acid?
3-[[4-[[(1S)-2-[[5-(4-tert-butylphenyl)-2-pyridinyl]oxy]-1-phenylethyl]amino]benzoyl]amino]-2-hydroxypropanoic acid has a molecular weight of 553.66 g/mol, XLogP of 5.45, 11 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-[[(1S)-2-[[5-(4-tert-butylphenyl)-2-pyridinyl]oxy]-1-phenylethyl]amino]benzoyl]amino]-2-hydroxypropanoic acid is sourced from PubChem (CID 146224554), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).