About (3R)-3-[3-[3-[[di(propan-2-yl)amino]methyl]-4-(5-fluoro-2-methoxy-4-pyridinyl)benzoyl]oxyphenyl]-3-hydroxypropanoic acid
(3R)-3-[3-[3-[[di(propan-2-yl)amino]methyl]-4-(5-fluoro-2-methoxy-4-pyridinyl)benzoyl]oxyphenyl]-3-hydroxypropanoic acid (PubChem CID 155731138) has the molecular formula C29H33FN2O6
and a molecular weight of 524.59 g/mol. Its IUPAC name is (3R)-3-[3-[3-[[di(propan-2-yl)amino]methyl]-4-(5-fluoro-2-methoxy-4-pyridinyl)benzoyl]oxyphenyl]-3-hydroxypropanoic acid.
Molecular Properties
| Compound Name | (3R)-3-[3-[3-[[di(propan-2-yl)amino]methyl]-4-(5-fluoro-2-methoxy-4-pyridinyl)benzoyl]oxyphenyl]-3-hydroxypropanoic acid |
|---|
| PubChem CID | 155731138 |
|---|
| Molecular Formula | C29H33FN2O6 |
|---|
| Molecular Weight | 524.59 g/mol |
|---|
| Exact Mass | 524.23 |
|---|
| IUPAC Name | (3R)-3-[3-[3-[[di(propan-2-yl)amino]methyl]-4-(5-fluoro-2-methoxy-4-pyridinyl)benzoyl]oxyphenyl]-3-hydroxypropanoic acid |
|---|
| SMILES | COc1cc(-c2ccc(C(=O)Oc3cccc([C@H](O)CC(=O)O)c3)cc2CN(C(C)C)C(C)C)c(F)cn1 |
|---|
| InChI | InChI=1S/C29H33FN2O6/c1-17(2)32(18(3)4)16-21-11-20(9-10-23(21)24-13-27(37-5)31-15-25(24)30)29(36)38-22-8-6-7-19(12-22)26(33)14-28(34)35/h6-13,15,17-18,26,33H,14,16H2,1-5H3,(H,34,35)/t26-/m1/s1 |
|---|
| InChIKey | STPVJFWXWHXJSG-AREMUKBSSA-N |
|---|
| XLogP | 5.24 |
|---|
| TPSA | 109.19 Ų |
|---|
| H-Bond Donors | 2 |
|---|
| H-Bond Acceptors | 7 |
|---|
| Rotatable Bonds | 11 |
|---|
| Heavy Atoms | 38 |
|---|
| Complexity | — |
|---|
Lipinski Rule of Five
2 violations
| Rule | Value |
|---|
| MW ≤ 500 | 524.59 |
| LogP ≤ 5 | 5.24 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 7 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'phenol_ester', 'substructure': 'N/A'} |
|---|
Analyze (3R)-3-[3-[3-[[di(propan-2-yl)amino]methyl]-4-(5-fluoro-2-methoxy-4-pyridinyl)benzoyl]oxyphenyl]-3-hydroxypropanoic acid with MolForge
Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.
Launch Full Analysis
Frequently Asked Questions
What is the IUPAC name of (3R)-3-[3-[3-[[di(propan-2-yl)amino]methyl]-4-(5-fluoro-2-methoxy-4-pyridinyl)benzoyl]oxyphenyl]-3-hydroxypropanoic acid?
The IUPAC name of (3R)-3-[3-[3-[[di(propan-2-yl)amino]methyl]-4-(5-fluoro-2-methoxy-4-pyridinyl)benzoyl]oxyphenyl]-3-hydroxypropanoic acid (CID 155731138) is (3R)-3-[3-[3-[[di(propan-2-yl)amino]methyl]-4-(5-fluoro-2-methoxy-4-pyridinyl)benzoyl]oxyphenyl]-3-hydroxypropanoic acid.
What is the SMILES notation for (3R)-3-[3-[3-[[di(propan-2-yl)amino]methyl]-4-(5-fluoro-2-methoxy-4-pyridinyl)benzoyl]oxyphenyl]-3-hydroxypropanoic acid?
The canonical SMILES for (3R)-3-[3-[3-[[di(propan-2-yl)amino]methyl]-4-(5-fluoro-2-methoxy-4-pyridinyl)benzoyl]oxyphenyl]-3-hydroxypropanoic acid is COc1cc(-c2ccc(C(=O)Oc3cccc([C@H](O)CC(=O)O)c3)cc2CN(C(C)C)C(C)C)c(F)cn1.
What is the InChIKey of (3R)-3-[3-[3-[[di(propan-2-yl)amino]methyl]-4-(5-fluoro-2-methoxy-4-pyridinyl)benzoyl]oxyphenyl]-3-hydroxypropanoic acid?
The InChIKey is STPVJFWXWHXJSG-AREMUKBSSA-N. The full InChI is InChI=1S/C29H33FN2O6/c1-17(2)32(18(3)4)16-21-11-20(9-10-23(21)24-13-27(37-5)31-15-25(24)30)29(36)38-22-8-6-7-19(12-22)26(33)14-28(34)35/h6-13,15,17-18,26,33H,14,16H2,1-5H3,(H,34,35)/t26-/m1/s1.
What are the key properties of (3R)-3-[3-[3-[[di(propan-2-yl)amino]methyl]-4-(5-fluoro-2-methoxy-4-pyridinyl)benzoyl]oxyphenyl]-3-hydroxypropanoic acid?
(3R)-3-[3-[3-[[di(propan-2-yl)amino]methyl]-4-(5-fluoro-2-methoxy-4-pyridinyl)benzoyl]oxyphenyl]-3-hydroxypropanoic acid has a molecular weight of 524.59 g/mol, XLogP of 5.24, 11 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-[3-[3-[[di(propan-2-yl)amino]methyl]-4-(5-fluoro-2-methoxy-4-pyridinyl)benzoyl]oxyphenyl]-3-hydroxypropanoic acid is sourced from PubChem (CID 155731138), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).