3-[[5-[(1R)-1-[3,5-dimethyl-4-[3-(trifluoromethyl)phenyl]phenoxy]-3-methylbutyl]thiophene-2-carbonyl]amino]propanoic acid

C28H30F3NO4S — CID 67485586

About 3-[[5-[(1R)-1-[3,5-dimethyl-4-[3-(trifluoromethyl)phenyl]phenoxy]-3-methylbutyl]thiophene-2-carbonyl]amino]propanoic acid

3-[[5-[(1R)-1-[3,5-dimethyl-4-[3-(trifluoromethyl)phenyl]phenoxy]-3-methylbutyl]thiophene-2-carbonyl]amino]propanoic acid (PubChem CID 67485586) has the molecular formula C28H30F3NO4S and a molecular weight of 533.61 g/mol. Its IUPAC name is 3-[[5-[(1R)-1-[3,5-dimethyl-4-[3-(trifluoromethyl)phenyl]phenoxy]-3-methylbutyl]thiophene-2-carbonyl]amino]propanoic acid.

Molecular Properties

• Compound Name: 3-[[5-[(1R)-1-[3,5-dimethyl-4-[3-(trifluoromethyl)phenyl]phenoxy]-3-methylbutyl]thiophene-2-carbonyl]amino]propanoic acid
• PubChem CID: 67485586
• Molecular Formula: C28H30F3NO4S
• Molecular Weight: 533.61 g/mol
• Exact Mass: 533.18
• IUPAC Name: 3-[[5-[(1R)-1-[3,5-dimethyl-4-[3-(trifluoromethyl)phenyl]phenoxy]-3-methylbutyl]thiophene-2-carbonyl]amino]propanoic acid
• SMILES: Cc1cc(O[C@H](CC(C)C)c2ccc(C(=O)NCCC(=O)O)s2)cc(C)c1-c1cccc(C(F)(F)F)c1
• InChI: InChI=1S/C28H30F3NO4S/c1-16(2)12-22(23-8-9-24(37-23)27(35)32-11-10-25(33)34)36-21-13-17(3)26(18(4)14-21)19-6-5-7-20(15-19)28(29,30)31/h5-9,13-16,22H,10-12H2,1-4H3,(H,32,35)(H,33,34)/t22-/m1/s1
• InChIKey: FDPMEXJPEHPART-JOCHJYFZSA-N
• XLogP: 7.42
• TPSA: 75.63 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 10
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	533.61
LogP ≤ 5	7.42
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 3-[[5-[(1R)-1-[3,5-dimethyl-4-[3-(trifluoromethyl)phenyl]phenoxy]-3-methylbutyl]thiophene-2-carbonyl]amino]propanoic acid?

The IUPAC name of 3-[[5-[(1R)-1-[3,5-dimethyl-4-[3-(trifluoromethyl)phenyl]phenoxy]-3-methylbutyl]thiophene-2-carbonyl]amino]propanoic acid (CID 67485586) is 3-[[5-[(1R)-1-[3,5-dimethyl-4-[3-(trifluoromethyl)phenyl]phenoxy]-3-methylbutyl]thiophene-2-carbonyl]amino]propanoic acid.

What is the SMILES notation for 3-[[5-[(1R)-1-[3,5-dimethyl-4-[3-(trifluoromethyl)phenyl]phenoxy]-3-methylbutyl]thiophene-2-carbonyl]amino]propanoic acid?

The canonical SMILES for 3-[[5-[(1R)-1-[3,5-dimethyl-4-[3-(trifluoromethyl)phenyl]phenoxy]-3-methylbutyl]thiophene-2-carbonyl]amino]propanoic acid is Cc1cc(O[C@H](CC(C)C)c2ccc(C(=O)NCCC(=O)O)s2)cc(C)c1-c1cccc(C(F)(F)F)c1.

What is the InChIKey of 3-[[5-[(1R)-1-[3,5-dimethyl-4-[3-(trifluoromethyl)phenyl]phenoxy]-3-methylbutyl]thiophene-2-carbonyl]amino]propanoic acid?

The InChIKey is FDPMEXJPEHPART-JOCHJYFZSA-N. The full InChI is InChI=1S/C28H30F3NO4S/c1-16(2)12-22(23-8-9-24(37-23)27(35)32-11-10-25(33)34)36-21-13-17(3)26(18(4)14-21)19-6-5-7-20(15-19)28(29,30)31/h5-9,13-16,22H,10-12H2,1-4H3,(H,32,35)(H,33,34)/t22-/m1/s1.

What are the key properties of 3-[[5-[(1R)-1-[3,5-dimethyl-4-[3-(trifluoromethyl)phenyl]phenoxy]-3-methylbutyl]thiophene-2-carbonyl]amino]propanoic acid?

3-[[5-[(1R)-1-[3,5-dimethyl-4-[3-(trifluoromethyl)phenyl]phenoxy]-3-methylbutyl]thiophene-2-carbonyl]amino]propanoic acid has a molecular weight of 533.61 g/mol, XLogP of 7.42, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[5-[(1R)-1-[3,5-dimethyl-4-[3-(trifluoromethyl)phenyl]phenoxy]-3-methylbutyl]thiophene-2-carbonyl]amino]propanoic acid is sourced from PubChem (CID 67485586), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).