2-(4,6-dimethylpyrimidin-2-yl)oxy-3-[(4-methoxybenzoyl)amino]-3,3-diphenylpropanoic acid

C29H27N3O5 — CID 139928470

About 2-(4,6-dimethylpyrimidin-2-yl)oxy-3-[(4-methoxybenzoyl)amino]-3,3-diphenylpropanoic acid

2-(4,6-dimethylpyrimidin-2-yl)oxy-3-[(4-methoxybenzoyl)amino]-3,3-diphenylpropanoic acid (PubChem CID 139928470) has the molecular formula C29H27N3O5 and a molecular weight of 497.55 g/mol. Its IUPAC name is 2-(4,6-dimethylpyrimidin-2-yl)oxy-3-[(4-methoxybenzoyl)amino]-3,3-diphenylpropanoic acid.

Molecular Properties

• Compound Name: 2-(4,6-dimethylpyrimidin-2-yl)oxy-3-[(4-methoxybenzoyl)amino]-3,3-diphenylpropanoic acid
• PubChem CID: 139928470
• Molecular Formula: C29H27N3O5
• Molecular Weight: 497.55 g/mol
• Exact Mass: 497.20
• IUPAC Name: 2-(4,6-dimethylpyrimidin-2-yl)oxy-3-[(4-methoxybenzoyl)amino]-3,3-diphenylpropanoic acid
• SMILES: COc1ccc(C(=O)NC(c2ccccc2)(c2ccccc2)C(Oc2nc(C)cc(C)n2)C(=O)O)cc1
• InChI: InChI=1S/C29H27N3O5/c1-19-18-20(2)31-28(30-19)37-25(27(34)35)29(22-10-6-4-7-11-22,23-12-8-5-9-13-23)32-26(33)21-14-16-24(36-3)17-15-21/h4-18,25H,1-3H3,(H,32,33)(H,34,35)
• InChIKey: ADIQBPHGUJFARO-UHFFFAOYSA-N
• XLogP: 4.31
• TPSA: 110.64 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	497.55
LogP ≤ 5	4.31
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 2-(4,6-dimethylpyrimidin-2-yl)oxy-3-[(4-methoxybenzoyl)amino]-3,3-diphenylpropanoic acid?

The IUPAC name of 2-(4,6-dimethylpyrimidin-2-yl)oxy-3-[(4-methoxybenzoyl)amino]-3,3-diphenylpropanoic acid (CID 139928470) is 2-(4,6-dimethylpyrimidin-2-yl)oxy-3-[(4-methoxybenzoyl)amino]-3,3-diphenylpropanoic acid.

What is the SMILES notation for 2-(4,6-dimethylpyrimidin-2-yl)oxy-3-[(4-methoxybenzoyl)amino]-3,3-diphenylpropanoic acid?

The canonical SMILES for 2-(4,6-dimethylpyrimidin-2-yl)oxy-3-[(4-methoxybenzoyl)amino]-3,3-diphenylpropanoic acid is COc1ccc(C(=O)NC(c2ccccc2)(c2ccccc2)C(Oc2nc(C)cc(C)n2)C(=O)O)cc1.

What is the InChIKey of 2-(4,6-dimethylpyrimidin-2-yl)oxy-3-[(4-methoxybenzoyl)amino]-3,3-diphenylpropanoic acid?

The InChIKey is ADIQBPHGUJFARO-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H27N3O5/c1-19-18-20(2)31-28(30-19)37-25(27(34)35)29(22-10-6-4-7-11-22,23-12-8-5-9-13-23)32-26(33)21-14-16-24(36-3)17-15-21/h4-18,25H,1-3H3,(H,32,33)(H,34,35).

What are the key properties of 2-(4,6-dimethylpyrimidin-2-yl)oxy-3-[(4-methoxybenzoyl)amino]-3,3-diphenylpropanoic acid?

2-(4,6-dimethylpyrimidin-2-yl)oxy-3-[(4-methoxybenzoyl)amino]-3,3-diphenylpropanoic acid has a molecular weight of 497.55 g/mol, XLogP of 4.31, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(4,6-dimethylpyrimidin-2-yl)oxy-3-[(4-methoxybenzoyl)amino]-3,3-diphenylpropanoic acid is sourced from PubChem (CID 139928470), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).