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

C28H30F3NO4S — CID 11951086

IUPAC3-[[5-[1-[3,5-dimethyl-4-[2-(trifluoromethyl)phenyl]phenoxy]-3-methylbutyl]thiophene-2-carbonyl]amino]propanoic acid
SMILESCc1cc(OC(CC(C)C)c2ccc(C(=O)NCCC(=O)O)s2)cc(C)c1-c1ccccc1C(F)(F)F
InChIInChI=1S/C28H30F3NO4S/c1-16(2)13-22(23-9-10-24(37-23)27(35)32-12-11-25(33)34)36-19-14-17(3)26(18(4)15-19)20-7-5-6-8-21(20)28(29,30)31/h5-10,14-16,22H,11-13H2,1-4H3,(H,32,35)(H,33,34)
InChIKeyVFORMHDSZZKTKI-UHFFFAOYSA-N
MW533.61 g/mol
LogP7.42
Rot. Bonds10

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

3-[[5-[1-[3,5-dimethyl-4-[2-(trifluoromethyl)phenyl]phenoxy]-3-methylbutyl]thiophene-2-carbonyl]amino]propanoic acid (PubChem CID 11951086) has the molecular formula C28H30F3NO4S and a molecular weight of 533.61 g/mol. Its IUPAC name is 3-[[5-[1-[3,5-dimethyl-4-[2-(trifluoromethyl)phenyl]phenoxy]-3-methylbutyl]thiophene-2-carbonyl]amino]propanoic acid.

Molecular Properties

Compound Name3-[[5-[1-[3,5-dimethyl-4-[2-(trifluoromethyl)phenyl]phenoxy]-3-methylbutyl]thiophene-2-carbonyl]amino]propanoic acid
PubChem CID11951086
Molecular FormulaC28H30F3NO4S
Molecular Weight533.61 g/mol
Exact Mass533.18
IUPAC Name3-[[5-[1-[3,5-dimethyl-4-[2-(trifluoromethyl)phenyl]phenoxy]-3-methylbutyl]thiophene-2-carbonyl]amino]propanoic acid
SMILESCc1cc(OC(CC(C)C)c2ccc(C(=O)NCCC(=O)O)s2)cc(C)c1-c1ccccc1C(F)(F)F
InChIInChI=1S/C28H30F3NO4S/c1-16(2)13-22(23-9-10-24(37-23)27(35)32-12-11-25(33)34)36-19-14-17(3)26(18(4)15-19)20-7-5-6-8-21(20)28(29,30)31/h5-10,14-16,22H,11-13H2,1-4H3,(H,32,35)(H,33,34)
InChIKeyVFORMHDSZZKTKI-UHFFFAOYSA-N
XLogP7.42
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500533.61
LogP ≤ 57.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[[5-[1-[3,5-dimethyl-4-[2-(trifluoromethyl)phenyl]phenoxy]-3-methylbutyl]thiophene-2-carbonyl]amino]propanoic acid?
The IUPAC name of 3-[[5-[1-[3,5-dimethyl-4-[2-(trifluoromethyl)phenyl]phenoxy]-3-methylbutyl]thiophene-2-carbonyl]amino]propanoic acid (CID 11951086) is 3-[[5-[1-[3,5-dimethyl-4-[2-(trifluoromethyl)phenyl]phenoxy]-3-methylbutyl]thiophene-2-carbonyl]amino]propanoic acid.
What is the SMILES notation for 3-[[5-[1-[3,5-dimethyl-4-[2-(trifluoromethyl)phenyl]phenoxy]-3-methylbutyl]thiophene-2-carbonyl]amino]propanoic acid?
The canonical SMILES for 3-[[5-[1-[3,5-dimethyl-4-[2-(trifluoromethyl)phenyl]phenoxy]-3-methylbutyl]thiophene-2-carbonyl]amino]propanoic acid is Cc1cc(OC(CC(C)C)c2ccc(C(=O)NCCC(=O)O)s2)cc(C)c1-c1ccccc1C(F)(F)F.
What is the InChIKey of 3-[[5-[1-[3,5-dimethyl-4-[2-(trifluoromethyl)phenyl]phenoxy]-3-methylbutyl]thiophene-2-carbonyl]amino]propanoic acid?
The InChIKey is VFORMHDSZZKTKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30F3NO4S/c1-16(2)13-22(23-9-10-24(37-23)27(35)32-12-11-25(33)34)36-19-14-17(3)26(18(4)15-19)20-7-5-6-8-21(20)28(29,30)31/h5-10,14-16,22H,11-13H2,1-4H3,(H,32,35)(H,33,34).
What are the key properties of 3-[[5-[1-[3,5-dimethyl-4-[2-(trifluoromethyl)phenyl]phenoxy]-3-methylbutyl]thiophene-2-carbonyl]amino]propanoic acid?
3-[[5-[1-[3,5-dimethyl-4-[2-(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-[1-[3,5-dimethyl-4-[2-(trifluoromethyl)phenyl]phenoxy]-3-methylbutyl]thiophene-2-carbonyl]amino]propanoic acid is sourced from PubChem (CID 11951086), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).