3-[[5-[1-[4-[4-(1,1-difluoroethoxy)phenyl]-3,5-dimethylphenoxy]-3-methylbutyl]thiophene-2-carbonyl]amino]propanoic acid

C29H33F2NO5S — CID 143276155

About 3-[[5-[1-[4-[4-(1,1-difluoroethoxy)phenyl]-3,5-dimethylphenoxy]-3-methylbutyl]thiophene-2-carbonyl]amino]propanoic acid

3-[[5-[1-[4-[4-(1,1-difluoroethoxy)phenyl]-3,5-dimethylphenoxy]-3-methylbutyl]thiophene-2-carbonyl]amino]propanoic acid (PubChem CID 143276155) has the molecular formula C29H33F2NO5S and a molecular weight of 545.65 g/mol. Its IUPAC name is 3-[[5-[1-[4-[4-(1,1-difluoroethoxy)phenyl]-3,5-dimethylphenoxy]-3-methylbutyl]thiophene-2-carbonyl]amino]propanoic acid.

Molecular Properties

• Compound Name: 3-[[5-[1-[4-[4-(1,1-difluoroethoxy)phenyl]-3,5-dimethylphenoxy]-3-methylbutyl]thiophene-2-carbonyl]amino]propanoic acid
• PubChem CID: 143276155
• Molecular Formula: C29H33F2NO5S
• Molecular Weight: 545.65 g/mol
• Exact Mass: 545.20
• IUPAC Name: 3-[[5-[1-[4-[4-(1,1-difluoroethoxy)phenyl]-3,5-dimethylphenoxy]-3-methylbutyl]thiophene-2-carbonyl]amino]propanoic acid
• SMILES: Cc1cc(OC(CC(C)C)c2ccc(C(=O)NCCC(=O)O)s2)cc(C)c1-c1ccc(OC(C)(F)F)cc1
• InChI: InChI=1S/C29H33F2NO5S/c1-17(2)14-23(24-10-11-25(38-24)28(35)32-13-12-26(33)34)36-22-15-18(3)27(19(4)16-22)20-6-8-21(9-7-20)37-29(5,30)31/h6-11,15-17,23H,12-14H2,1-5H3,(H,32,35)(H,33,34)
• InChIKey: SRPFVQGCHQXGDN-UHFFFAOYSA-N
• XLogP: 7.39
• TPSA: 84.86 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 12
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	545.65
LogP ≤ 5	7.39
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of 3-[[5-[1-[4-[4-(1,1-difluoroethoxy)phenyl]-3,5-dimethylphenoxy]-3-methylbutyl]thiophene-2-carbonyl]amino]propanoic acid (CID 143276155) is 3-[[5-[1-[4-[4-(1,1-difluoroethoxy)phenyl]-3,5-dimethylphenoxy]-3-methylbutyl]thiophene-2-carbonyl]amino]propanoic acid.

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

The canonical SMILES for 3-[[5-[1-[4-[4-(1,1-difluoroethoxy)phenyl]-3,5-dimethylphenoxy]-3-methylbutyl]thiophene-2-carbonyl]amino]propanoic acid is Cc1cc(OC(CC(C)C)c2ccc(C(=O)NCCC(=O)O)s2)cc(C)c1-c1ccc(OC(C)(F)F)cc1.

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

The InChIKey is SRPFVQGCHQXGDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H33F2NO5S/c1-17(2)14-23(24-10-11-25(38-24)28(35)32-13-12-26(33)34)36-22-15-18(3)27(19(4)16-22)20-6-8-21(9-7-20)37-29(5,30)31/h6-11,15-17,23H,12-14H2,1-5H3,(H,32,35)(H,33,34).

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

3-[[5-[1-[4-[4-(1,1-difluoroethoxy)phenyl]-3,5-dimethylphenoxy]-3-methylbutyl]thiophene-2-carbonyl]amino]propanoic acid has a molecular weight of 545.65 g/mol, XLogP of 7.39, 12 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[5-[1-[4-[4-(1,1-difluoroethoxy)phenyl]-3,5-dimethylphenoxy]-3-methylbutyl]thiophene-2-carbonyl]amino]propanoic acid is sourced from PubChem (CID 143276155), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).