2-(4,6-dimethoxypyrimidin-2-yl)oxy-3-[(3,4-dimethylphenoxy)carbonylamino]-3,3-diphenylpropanoic acid

C30H29N3O7 — CID 10119788

About 2-(4,6-dimethoxypyrimidin-2-yl)oxy-3-[(3,4-dimethylphenoxy)carbonylamino]-3,3-diphenylpropanoic acid

2-(4,6-dimethoxypyrimidin-2-yl)oxy-3-[(3,4-dimethylphenoxy)carbonylamino]-3,3-diphenylpropanoic acid (PubChem CID 10119788) has the molecular formula C30H29N3O7 and a molecular weight of 543.58 g/mol. Its IUPAC name is 2-(4,6-dimethoxypyrimidin-2-yl)oxy-3-[(3,4-dimethylphenoxy)carbonylamino]-3,3-diphenylpropanoic acid.

Molecular Properties

• Compound Name: 2-(4,6-dimethoxypyrimidin-2-yl)oxy-3-[(3,4-dimethylphenoxy)carbonylamino]-3,3-diphenylpropanoic acid
• PubChem CID: 10119788
• Molecular Formula: C30H29N3O7
• Molecular Weight: 543.58 g/mol
• Exact Mass: 543.20
• IUPAC Name: 2-(4,6-dimethoxypyrimidin-2-yl)oxy-3-[(3,4-dimethylphenoxy)carbonylamino]-3,3-diphenylpropanoic acid
• SMILES: COc1cc(OC)nc(OC(C(=O)O)C(NC(=O)Oc2ccc(C)c(C)c2)(c2ccccc2)c2ccccc2)n1
• InChI: InChI=1S/C30H29N3O7/c1-19-15-16-23(17-20(19)2)39-29(36)33-30(21-11-7-5-8-12-21,22-13-9-6-10-14-22)26(27(34)35)40-28-31-24(37-3)18-25(32-28)38-4/h5-18,26H,1-4H3,(H,33,36)(H,34,35)
• InChIKey: DQAWRQJAWCJVPX-UHFFFAOYSA-N
• XLogP: 4.68
• TPSA: 129.10 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	543.58
LogP ≤ 5	4.68
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 2-(4,6-dimethoxypyrimidin-2-yl)oxy-3-[(3,4-dimethylphenoxy)carbonylamino]-3,3-diphenylpropanoic acid?

The IUPAC name of 2-(4,6-dimethoxypyrimidin-2-yl)oxy-3-[(3,4-dimethylphenoxy)carbonylamino]-3,3-diphenylpropanoic acid (CID 10119788) is 2-(4,6-dimethoxypyrimidin-2-yl)oxy-3-[(3,4-dimethylphenoxy)carbonylamino]-3,3-diphenylpropanoic acid.

What is the SMILES notation for 2-(4,6-dimethoxypyrimidin-2-yl)oxy-3-[(3,4-dimethylphenoxy)carbonylamino]-3,3-diphenylpropanoic acid?

The canonical SMILES for 2-(4,6-dimethoxypyrimidin-2-yl)oxy-3-[(3,4-dimethylphenoxy)carbonylamino]-3,3-diphenylpropanoic acid is COc1cc(OC)nc(OC(C(=O)O)C(NC(=O)Oc2ccc(C)c(C)c2)(c2ccccc2)c2ccccc2)n1.

What is the InChIKey of 2-(4,6-dimethoxypyrimidin-2-yl)oxy-3-[(3,4-dimethylphenoxy)carbonylamino]-3,3-diphenylpropanoic acid?

The InChIKey is DQAWRQJAWCJVPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H29N3O7/c1-19-15-16-23(17-20(19)2)39-29(36)33-30(21-11-7-5-8-12-21,22-13-9-6-10-14-22)26(27(34)35)40-28-31-24(37-3)18-25(32-28)38-4/h5-18,26H,1-4H3,(H,33,36)(H,34,35).

What are the key properties of 2-(4,6-dimethoxypyrimidin-2-yl)oxy-3-[(3,4-dimethylphenoxy)carbonylamino]-3,3-diphenylpropanoic acid?

2-(4,6-dimethoxypyrimidin-2-yl)oxy-3-[(3,4-dimethylphenoxy)carbonylamino]-3,3-diphenylpropanoic acid has a molecular weight of 543.58 g/mol, XLogP of 4.68, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(4,6-dimethoxypyrimidin-2-yl)oxy-3-[(3,4-dimethylphenoxy)carbonylamino]-3,3-diphenylpropanoic acid is sourced from PubChem (CID 10119788), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).