3-[[4-[1-[4-(4-tert-butylphenyl)-3-(trifluoromethyl)phenoxy]-3-methylbutyl]benzoyl]amino]propanoic acid

C32H36F3NO4 — CID 11555829

About 3-[[4-[1-[4-(4-tert-butylphenyl)-3-(trifluoromethyl)phenoxy]-3-methylbutyl]benzoyl]amino]propanoic acid

3-[[4-[1-[4-(4-tert-butylphenyl)-3-(trifluoromethyl)phenoxy]-3-methylbutyl]benzoyl]amino]propanoic acid (PubChem CID 11555829) has the molecular formula C32H36F3NO4 and a molecular weight of 555.64 g/mol. Its IUPAC name is 3-[[4-[1-[4-(4-tert-butylphenyl)-3-(trifluoromethyl)phenoxy]-3-methylbutyl]benzoyl]amino]propanoic acid.

Molecular Properties

• Compound Name: 3-[[4-[1-[4-(4-tert-butylphenyl)-3-(trifluoromethyl)phenoxy]-3-methylbutyl]benzoyl]amino]propanoic acid
• PubChem CID: 11555829
• Molecular Formula: C32H36F3NO4
• Molecular Weight: 555.64 g/mol
• Exact Mass: 555.26
• IUPAC Name: 3-[[4-[1-[4-(4-tert-butylphenyl)-3-(trifluoromethyl)phenoxy]-3-methylbutyl]benzoyl]amino]propanoic acid
• SMILES: CC(C)CC(Oc1ccc(-c2ccc(C(C)(C)C)cc2)c(C(F)(F)F)c1)c1ccc(C(=O)NCCC(=O)O)cc1
• InChI: InChI=1S/C32H36F3NO4/c1-20(2)18-28(22-6-8-23(9-7-22)30(39)36-17-16-29(37)38)40-25-14-15-26(27(19-25)32(33,34)35)21-10-12-24(13-11-21)31(3,4)5/h6-15,19-20,28H,16-18H2,1-5H3,(H,36,39)(H,37,38)
• InChIKey: YNLUKPGPKVSPME-UHFFFAOYSA-N
• XLogP: 8.04
• TPSA: 75.63 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 3
• Rotatable Bonds: 10
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	555.64
LogP ≤ 5	8.04
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of 3-[[4-[1-[4-(4-tert-butylphenyl)-3-(trifluoromethyl)phenoxy]-3-methylbutyl]benzoyl]amino]propanoic acid?

The IUPAC name of 3-[[4-[1-[4-(4-tert-butylphenyl)-3-(trifluoromethyl)phenoxy]-3-methylbutyl]benzoyl]amino]propanoic acid (CID 11555829) is 3-[[4-[1-[4-(4-tert-butylphenyl)-3-(trifluoromethyl)phenoxy]-3-methylbutyl]benzoyl]amino]propanoic acid.

What is the SMILES notation for 3-[[4-[1-[4-(4-tert-butylphenyl)-3-(trifluoromethyl)phenoxy]-3-methylbutyl]benzoyl]amino]propanoic acid?

The canonical SMILES for 3-[[4-[1-[4-(4-tert-butylphenyl)-3-(trifluoromethyl)phenoxy]-3-methylbutyl]benzoyl]amino]propanoic acid is CC(C)CC(Oc1ccc(-c2ccc(C(C)(C)C)cc2)c(C(F)(F)F)c1)c1ccc(C(=O)NCCC(=O)O)cc1.

What is the InChIKey of 3-[[4-[1-[4-(4-tert-butylphenyl)-3-(trifluoromethyl)phenoxy]-3-methylbutyl]benzoyl]amino]propanoic acid?

The InChIKey is YNLUKPGPKVSPME-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H36F3NO4/c1-20(2)18-28(22-6-8-23(9-7-22)30(39)36-17-16-29(37)38)40-25-14-15-26(27(19-25)32(33,34)35)21-10-12-24(13-11-21)31(3,4)5/h6-15,19-20,28H,16-18H2,1-5H3,(H,36,39)(H,37,38).

What are the key properties of 3-[[4-[1-[4-(4-tert-butylphenyl)-3-(trifluoromethyl)phenoxy]-3-methylbutyl]benzoyl]amino]propanoic acid?

3-[[4-[1-[4-(4-tert-butylphenyl)-3-(trifluoromethyl)phenoxy]-3-methylbutyl]benzoyl]amino]propanoic acid has a molecular weight of 555.64 g/mol, XLogP of 8.04, 10 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[4-[1-[4-(4-tert-butylphenyl)-3-(trifluoromethyl)phenoxy]-3-methylbutyl]benzoyl]amino]propanoic acid is sourced from PubChem (CID 11555829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).