3-[[5-[1-[[6-(4-tert-butylphenyl)-3-pyridinyl]oxy]-3-methylbutyl]thiophene-2-carbonyl]amino]propanoic acid

C28H34N2O4S — CID 11951433

IUPAC3-[[5-[1-[[6-(4-tert-butylphenyl)-3-pyridinyl]oxy]-3-methylbutyl]thiophene-2-carbonyl]amino]propanoic acid
SMILESCC(C)CC(Oc1ccc(-c2ccc(C(C)(C)C)cc2)nc1)c1ccc(C(=O)NCCC(=O)O)s1
InChIInChI=1S/C28H34N2O4S/c1-18(2)16-23(24-12-13-25(35-24)27(33)29-15-14-26(31)32)34-21-10-11-22(30-17-21)19-6-8-20(9-7-19)28(3,4)5/h6-13,17-18,23H,14-16H2,1-5H3,(H,29,33)(H,31,32)
InChIKeyMMUXJHMAJPSWNU-UHFFFAOYSA-N
MW494.66 g/mol
LogP6.48
Rot. Bonds10

About 3-[[5-[1-[[6-(4-tert-butylphenyl)-3-pyridinyl]oxy]-3-methylbutyl]thiophene-2-carbonyl]amino]propanoic acid

3-[[5-[1-[[6-(4-tert-butylphenyl)-3-pyridinyl]oxy]-3-methylbutyl]thiophene-2-carbonyl]amino]propanoic acid (PubChem CID 11951433) has the molecular formula C28H34N2O4S and a molecular weight of 494.66 g/mol. Its IUPAC name is 3-[[5-[1-[[6-(4-tert-butylphenyl)-3-pyridinyl]oxy]-3-methylbutyl]thiophene-2-carbonyl]amino]propanoic acid.

Molecular Properties

Compound Name3-[[5-[1-[[6-(4-tert-butylphenyl)-3-pyridinyl]oxy]-3-methylbutyl]thiophene-2-carbonyl]amino]propanoic acid
PubChem CID11951433
Molecular FormulaC28H34N2O4S
Molecular Weight494.66 g/mol
Exact Mass494.22
IUPAC Name3-[[5-[1-[[6-(4-tert-butylphenyl)-3-pyridinyl]oxy]-3-methylbutyl]thiophene-2-carbonyl]amino]propanoic acid
SMILESCC(C)CC(Oc1ccc(-c2ccc(C(C)(C)C)cc2)nc1)c1ccc(C(=O)NCCC(=O)O)s1
InChIInChI=1S/C28H34N2O4S/c1-18(2)16-23(24-12-13-25(35-24)27(33)29-15-14-26(31)32)34-21-10-11-22(30-17-21)19-6-8-20(9-7-19)28(3,4)5/h6-13,17-18,23H,14-16H2,1-5H3,(H,29,33)(H,31,32)
InChIKeyMMUXJHMAJPSWNU-UHFFFAOYSA-N
XLogP6.48
TPSA88.52 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500494.66
LogP ≤ 56.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 3-[[5-[1-[[6-(4-tert-butylphenyl)-3-pyridinyl]oxy]-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-[[6-(4-tert-butylphenyl)-3-pyridinyl]oxy]-3-methylbutyl]thiophene-2-carbonyl]amino]propanoic acid?
The IUPAC name of 3-[[5-[1-[[6-(4-tert-butylphenyl)-3-pyridinyl]oxy]-3-methylbutyl]thiophene-2-carbonyl]amino]propanoic acid (CID 11951433) is 3-[[5-[1-[[6-(4-tert-butylphenyl)-3-pyridinyl]oxy]-3-methylbutyl]thiophene-2-carbonyl]amino]propanoic acid.
What is the SMILES notation for 3-[[5-[1-[[6-(4-tert-butylphenyl)-3-pyridinyl]oxy]-3-methylbutyl]thiophene-2-carbonyl]amino]propanoic acid?
The canonical SMILES for 3-[[5-[1-[[6-(4-tert-butylphenyl)-3-pyridinyl]oxy]-3-methylbutyl]thiophene-2-carbonyl]amino]propanoic acid is CC(C)CC(Oc1ccc(-c2ccc(C(C)(C)C)cc2)nc1)c1ccc(C(=O)NCCC(=O)O)s1.
What is the InChIKey of 3-[[5-[1-[[6-(4-tert-butylphenyl)-3-pyridinyl]oxy]-3-methylbutyl]thiophene-2-carbonyl]amino]propanoic acid?
The InChIKey is MMUXJHMAJPSWNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H34N2O4S/c1-18(2)16-23(24-12-13-25(35-24)27(33)29-15-14-26(31)32)34-21-10-11-22(30-17-21)19-6-8-20(9-7-19)28(3,4)5/h6-13,17-18,23H,14-16H2,1-5H3,(H,29,33)(H,31,32).
What are the key properties of 3-[[5-[1-[[6-(4-tert-butylphenyl)-3-pyridinyl]oxy]-3-methylbutyl]thiophene-2-carbonyl]amino]propanoic acid?
3-[[5-[1-[[6-(4-tert-butylphenyl)-3-pyridinyl]oxy]-3-methylbutyl]thiophene-2-carbonyl]amino]propanoic acid has a molecular weight of 494.66 g/mol, XLogP of 6.48, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[5-[1-[[6-(4-tert-butylphenyl)-3-pyridinyl]oxy]-3-methylbutyl]thiophene-2-carbonyl]amino]propanoic acid is sourced from PubChem (CID 11951433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).