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

C29H27N3O6 — CID 139928471

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

3-[(4-methoxybenzoyl)amino]-2-(6-methoxy-2-methylpyrimidin-4-yl)oxy-3,3-diphenylpropanoic acid (PubChem CID 139928471) has the molecular formula C29H27N3O6 and a molecular weight of 513.55 g/mol. Its IUPAC name is 3-[(4-methoxybenzoyl)amino]-2-(6-methoxy-2-methylpyrimidin-4-yl)oxy-3,3-diphenylpropanoic acid.

Molecular Properties

• Compound Name: 3-[(4-methoxybenzoyl)amino]-2-(6-methoxy-2-methylpyrimidin-4-yl)oxy-3,3-diphenylpropanoic acid
• PubChem CID: 139928471
• Molecular Formula: C29H27N3O6
• Molecular Weight: 513.55 g/mol
• Exact Mass: 513.19
• IUPAC Name: 3-[(4-methoxybenzoyl)amino]-2-(6-methoxy-2-methylpyrimidin-4-yl)oxy-3,3-diphenylpropanoic acid
• SMILES: COc1ccc(C(=O)NC(c2ccccc2)(c2ccccc2)C(Oc2cc(OC)nc(C)n2)C(=O)O)cc1
• InChI: InChI=1S/C29H27N3O6/c1-19-30-24(37-3)18-25(31-19)38-26(28(34)35)29(21-10-6-4-7-11-21,22-12-8-5-9-13-22)32-27(33)20-14-16-23(36-2)17-15-20/h4-18,26H,1-3H3,(H,32,33)(H,34,35)
• InChIKey: NCOLAJJCQNCXKU-UHFFFAOYSA-N
• XLogP: 4.01
• TPSA: 119.87 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	513.55
LogP ≤ 5	4.01
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of 3-[(4-methoxybenzoyl)amino]-2-(6-methoxy-2-methylpyrimidin-4-yl)oxy-3,3-diphenylpropanoic acid (CID 139928471) is 3-[(4-methoxybenzoyl)amino]-2-(6-methoxy-2-methylpyrimidin-4-yl)oxy-3,3-diphenylpropanoic acid.

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

The canonical SMILES for 3-[(4-methoxybenzoyl)amino]-2-(6-methoxy-2-methylpyrimidin-4-yl)oxy-3,3-diphenylpropanoic acid is COc1ccc(C(=O)NC(c2ccccc2)(c2ccccc2)C(Oc2cc(OC)nc(C)n2)C(=O)O)cc1.

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

The InChIKey is NCOLAJJCQNCXKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H27N3O6/c1-19-30-24(37-3)18-25(31-19)38-26(28(34)35)29(21-10-6-4-7-11-21,22-12-8-5-9-13-22)32-27(33)20-14-16-23(36-2)17-15-20/h4-18,26H,1-3H3,(H,32,33)(H,34,35).

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

3-[(4-methoxybenzoyl)amino]-2-(6-methoxy-2-methylpyrimidin-4-yl)oxy-3,3-diphenylpropanoic acid has a molecular weight of 513.55 g/mol, XLogP of 4.01, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(4-methoxybenzoyl)amino]-2-(6-methoxy-2-methylpyrimidin-4-yl)oxy-3,3-diphenylpropanoic acid is sourced from PubChem (CID 139928471), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).