2-methyl-3-[methyl-[4-[1-[4-[4-(trifluoromethyl)phenyl]phenyl]butoxy]benzoyl]amino]propanoic acid

C29H30F3NO4 — CID 67488139

About 2-methyl-3-[methyl-[4-[1-[4-[4-(trifluoromethyl)phenyl]phenyl]butoxy]benzoyl]amino]propanoic acid

2-methyl-3-[methyl-[4-[1-[4-[4-(trifluoromethyl)phenyl]phenyl]butoxy]benzoyl]amino]propanoic acid (PubChem CID 67488139) has the molecular formula C29H30F3NO4 and a molecular weight of 513.56 g/mol. Its IUPAC name is 2-methyl-3-[methyl-[4-[1-[4-[4-(trifluoromethyl)phenyl]phenyl]butoxy]benzoyl]amino]propanoic acid.

Molecular Properties

• Compound Name: 2-methyl-3-[methyl-[4-[1-[4-[4-(trifluoromethyl)phenyl]phenyl]butoxy]benzoyl]amino]propanoic acid
• PubChem CID: 67488139
• Molecular Formula: C29H30F3NO4
• Molecular Weight: 513.56 g/mol
• Exact Mass: 513.21
• IUPAC Name: 2-methyl-3-[methyl-[4-[1-[4-[4-(trifluoromethyl)phenyl]phenyl]butoxy]benzoyl]amino]propanoic acid
• SMILES: CCCC(Oc1ccc(C(=O)N(C)CC(C)C(=O)O)cc1)c1ccc(-c2ccc(C(F)(F)F)cc2)cc1
• InChI: InChI=1S/C29H30F3NO4/c1-4-5-26(22-8-6-20(7-9-22)21-10-14-24(15-11-21)29(30,31)32)37-25-16-12-23(13-17-25)27(34)33(3)18-19(2)28(35)36/h6-17,19,26H,4-5,18H2,1-3H3,(H,35,36)
• InChIKey: TYSMEOWUCXWKAU-UHFFFAOYSA-N
• XLogP: 7.09
• TPSA: 66.84 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 10
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	513.56
LogP ≤ 5	7.09
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of 2-methyl-3-[methyl-[4-[1-[4-[4-(trifluoromethyl)phenyl]phenyl]butoxy]benzoyl]amino]propanoic acid?

The IUPAC name of 2-methyl-3-[methyl-[4-[1-[4-[4-(trifluoromethyl)phenyl]phenyl]butoxy]benzoyl]amino]propanoic acid (CID 67488139) is 2-methyl-3-[methyl-[4-[1-[4-[4-(trifluoromethyl)phenyl]phenyl]butoxy]benzoyl]amino]propanoic acid.

What is the SMILES notation for 2-methyl-3-[methyl-[4-[1-[4-[4-(trifluoromethyl)phenyl]phenyl]butoxy]benzoyl]amino]propanoic acid?

The canonical SMILES for 2-methyl-3-[methyl-[4-[1-[4-[4-(trifluoromethyl)phenyl]phenyl]butoxy]benzoyl]amino]propanoic acid is CCCC(Oc1ccc(C(=O)N(C)CC(C)C(=O)O)cc1)c1ccc(-c2ccc(C(F)(F)F)cc2)cc1.

What is the InChIKey of 2-methyl-3-[methyl-[4-[1-[4-[4-(trifluoromethyl)phenyl]phenyl]butoxy]benzoyl]amino]propanoic acid?

The InChIKey is TYSMEOWUCXWKAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H30F3NO4/c1-4-5-26(22-8-6-20(7-9-22)21-10-14-24(15-11-21)29(30,31)32)37-25-16-12-23(13-17-25)27(34)33(3)18-19(2)28(35)36/h6-17,19,26H,4-5,18H2,1-3H3,(H,35,36).

What are the key properties of 2-methyl-3-[methyl-[4-[1-[4-[4-(trifluoromethyl)phenyl]phenyl]butoxy]benzoyl]amino]propanoic acid?

2-methyl-3-[methyl-[4-[1-[4-[4-(trifluoromethyl)phenyl]phenyl]butoxy]benzoyl]amino]propanoic acid has a molecular weight of 513.56 g/mol, XLogP of 7.09, 10 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 2-methyl-3-[methyl-[4-[1-[4-[4-(trifluoromethyl)phenyl]phenyl]butoxy]benzoyl]amino]propanoic acid is sourced from PubChem (CID 67488139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).