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

C21H26BrNO4S — CID 11950905

IUPAC3-[[5-[1-(4-bromo-3,5-dimethylphenoxy)-3-methylbutyl]thiophene-2-carbonyl]amino]propanoic acid
SMILESCc1cc(OC(CC(C)C)c2ccc(C(=O)NCCC(=O)O)s2)cc(C)c1Br
InChIInChI=1S/C21H26BrNO4S/c1-12(2)9-16(27-15-10-13(3)20(22)14(4)11-15)17-5-6-18(28-17)21(26)23-8-7-19(24)25/h5-6,10-12,16H,7-9H2,1-4H3,(H,23,26)(H,24,25)
InChIKeyCITGBTPFGOEGNA-UHFFFAOYSA-N
MW468.41 g/mol
LogP5.50
Rot. Bonds9

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

3-[[5-[1-(4-bromo-3,5-dimethylphenoxy)-3-methylbutyl]thiophene-2-carbonyl]amino]propanoic acid (PubChem CID 11950905) has the molecular formula C21H26BrNO4S and a molecular weight of 468.41 g/mol. Its IUPAC name is 3-[[5-[1-(4-bromo-3,5-dimethylphenoxy)-3-methylbutyl]thiophene-2-carbonyl]amino]propanoic acid.

Molecular Properties

Compound Name3-[[5-[1-(4-bromo-3,5-dimethylphenoxy)-3-methylbutyl]thiophene-2-carbonyl]amino]propanoic acid
PubChem CID11950905
Molecular FormulaC21H26BrNO4S
Molecular Weight468.41 g/mol
Exact Mass467.08
IUPAC Name3-[[5-[1-(4-bromo-3,5-dimethylphenoxy)-3-methylbutyl]thiophene-2-carbonyl]amino]propanoic acid
SMILESCc1cc(OC(CC(C)C)c2ccc(C(=O)NCCC(=O)O)s2)cc(C)c1Br
InChIInChI=1S/C21H26BrNO4S/c1-12(2)9-16(27-15-10-13(3)20(22)14(4)11-15)17-5-6-18(28-17)21(26)23-8-7-19(24)25/h5-6,10-12,16H,7-9H2,1-4H3,(H,23,26)(H,24,25)
InChIKeyCITGBTPFGOEGNA-UHFFFAOYSA-N
XLogP5.50
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500468.41
LogP ≤ 55.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 3-[[5-[1-(4-bromo-3,5-dimethylphenoxy)-3-methylbutyl]thiophene-2-carbonyl]amino]propanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-[[5-[1-(4-bromo-3,5-dimethylphenoxy)-3-methylbutyl]thiophene-2-carbonyl]amino]propanoic acid?
The IUPAC name of 3-[[5-[1-(4-bromo-3,5-dimethylphenoxy)-3-methylbutyl]thiophene-2-carbonyl]amino]propanoic acid (CID 11950905) is 3-[[5-[1-(4-bromo-3,5-dimethylphenoxy)-3-methylbutyl]thiophene-2-carbonyl]amino]propanoic acid.
What is the SMILES notation for 3-[[5-[1-(4-bromo-3,5-dimethylphenoxy)-3-methylbutyl]thiophene-2-carbonyl]amino]propanoic acid?
The canonical SMILES for 3-[[5-[1-(4-bromo-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)c1Br.
What is the InChIKey of 3-[[5-[1-(4-bromo-3,5-dimethylphenoxy)-3-methylbutyl]thiophene-2-carbonyl]amino]propanoic acid?
The InChIKey is CITGBTPFGOEGNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26BrNO4S/c1-12(2)9-16(27-15-10-13(3)20(22)14(4)11-15)17-5-6-18(28-17)21(26)23-8-7-19(24)25/h5-6,10-12,16H,7-9H2,1-4H3,(H,23,26)(H,24,25).
What are the key properties of 3-[[5-[1-(4-bromo-3,5-dimethylphenoxy)-3-methylbutyl]thiophene-2-carbonyl]amino]propanoic acid?
3-[[5-[1-(4-bromo-3,5-dimethylphenoxy)-3-methylbutyl]thiophene-2-carbonyl]amino]propanoic acid has a molecular weight of 468.41 g/mol, XLogP of 5.50, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[5-[1-(4-bromo-3,5-dimethylphenoxy)-3-methylbutyl]thiophene-2-carbonyl]amino]propanoic acid is sourced from PubChem (CID 11950905), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).