3-[4-(2,6-dimethoxyphenyl)phenyl]-2-[(1,3,3-trimethyl-6-azabicyclo[3.2.1]octane-6-carbonyl)amino]propanoic acid

C28H36N2O5 — CID 22952127

About 3-[4-(2,6-dimethoxyphenyl)phenyl]-2-[(1,3,3-trimethyl-6-azabicyclo[3.2.1]octane-6-carbonyl)amino]propanoic acid

3-[4-(2,6-dimethoxyphenyl)phenyl]-2-[(1,3,3-trimethyl-6-azabicyclo[3.2.1]octane-6-carbonyl)amino]propanoic acid (PubChem CID 22952127) has the molecular formula C28H36N2O5 and a molecular weight of 480.61 g/mol. Its IUPAC name is 3-[4-(2,6-dimethoxyphenyl)phenyl]-2-[(1,3,3-trimethyl-6-azabicyclo[3.2.1]octane-6-carbonyl)amino]propanoic acid.

Molecular Properties

• Compound Name: 3-[4-(2,6-dimethoxyphenyl)phenyl]-2-[(1,3,3-trimethyl-6-azabicyclo[3.2.1]octane-6-carbonyl)amino]propanoic acid
• PubChem CID: 22952127
• Molecular Formula: C28H36N2O5
• Molecular Weight: 480.61 g/mol
• Exact Mass: 480.26
• IUPAC Name: 3-[4-(2,6-dimethoxyphenyl)phenyl]-2-[(1,3,3-trimethyl-6-azabicyclo[3.2.1]octane-6-carbonyl)amino]propanoic acid
• SMILES: COc1cccc(OC)c1-c1ccc(CC(NC(=O)N2CC3(C)CC2CC(C)(C)C3)C(=O)O)cc1
• InChI: InChI=1S/C28H36N2O5/c1-27(2)14-20-15-28(3,16-27)17-30(20)26(33)29-21(25(31)32)13-18-9-11-19(12-10-18)24-22(34-4)7-6-8-23(24)35-5/h6-12,20-21H,13-17H2,1-5H3,(H,29,33)(H,31,32)
• InChIKey: CYHSRZXZQCEZGP-UHFFFAOYSA-N
• XLogP: 4.98
• TPSA: 88.10 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	480.61
LogP ≤ 5	4.98
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 3-[4-(2,6-dimethoxyphenyl)phenyl]-2-[(1,3,3-trimethyl-6-azabicyclo[3.2.1]octane-6-carbonyl)amino]propanoic acid?

The IUPAC name of 3-[4-(2,6-dimethoxyphenyl)phenyl]-2-[(1,3,3-trimethyl-6-azabicyclo[3.2.1]octane-6-carbonyl)amino]propanoic acid (CID 22952127) is 3-[4-(2,6-dimethoxyphenyl)phenyl]-2-[(1,3,3-trimethyl-6-azabicyclo[3.2.1]octane-6-carbonyl)amino]propanoic acid.

What is the SMILES notation for 3-[4-(2,6-dimethoxyphenyl)phenyl]-2-[(1,3,3-trimethyl-6-azabicyclo[3.2.1]octane-6-carbonyl)amino]propanoic acid?

The canonical SMILES for 3-[4-(2,6-dimethoxyphenyl)phenyl]-2-[(1,3,3-trimethyl-6-azabicyclo[3.2.1]octane-6-carbonyl)amino]propanoic acid is COc1cccc(OC)c1-c1ccc(CC(NC(=O)N2CC3(C)CC2CC(C)(C)C3)C(=O)O)cc1.

What is the InChIKey of 3-[4-(2,6-dimethoxyphenyl)phenyl]-2-[(1,3,3-trimethyl-6-azabicyclo[3.2.1]octane-6-carbonyl)amino]propanoic acid?

The InChIKey is CYHSRZXZQCEZGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H36N2O5/c1-27(2)14-20-15-28(3,16-27)17-30(20)26(33)29-21(25(31)32)13-18-9-11-19(12-10-18)24-22(34-4)7-6-8-23(24)35-5/h6-12,20-21H,13-17H2,1-5H3,(H,29,33)(H,31,32).

What are the key properties of 3-[4-(2,6-dimethoxyphenyl)phenyl]-2-[(1,3,3-trimethyl-6-azabicyclo[3.2.1]octane-6-carbonyl)amino]propanoic acid?

3-[4-(2,6-dimethoxyphenyl)phenyl]-2-[(1,3,3-trimethyl-6-azabicyclo[3.2.1]octane-6-carbonyl)amino]propanoic acid has a molecular weight of 480.61 g/mol, XLogP of 4.98, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[4-(2,6-dimethoxyphenyl)phenyl]-2-[(1,3,3-trimethyl-6-azabicyclo[3.2.1]octane-6-carbonyl)amino]propanoic acid is sourced from PubChem (CID 22952127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).