3-[[5-[3-[[4-(4-tert-butylphenyl)-3,5-dimethylphenoxy]methyl]pentyl]thiophene-2-carbonyl]amino]propanoic acid

C32H41NO4S — CID 67484647

About 3-[[5-[3-[[4-(4-tert-butylphenyl)-3,5-dimethylphenoxy]methyl]pentyl]thiophene-2-carbonyl]amino]propanoic acid

3-[[5-[3-[[4-(4-tert-butylphenyl)-3,5-dimethylphenoxy]methyl]pentyl]thiophene-2-carbonyl]amino]propanoic acid (PubChem CID 67484647) has the molecular formula C32H41NO4S and a molecular weight of 535.75 g/mol. Its IUPAC name is 3-[[5-[3-[[4-(4-tert-butylphenyl)-3,5-dimethylphenoxy]methyl]pentyl]thiophene-2-carbonyl]amino]propanoic acid.

Molecular Properties

• Compound Name: 3-[[5-[3-[[4-(4-tert-butylphenyl)-3,5-dimethylphenoxy]methyl]pentyl]thiophene-2-carbonyl]amino]propanoic acid
• PubChem CID: 67484647
• Molecular Formula: C32H41NO4S
• Molecular Weight: 535.75 g/mol
• Exact Mass: 535.28
• IUPAC Name: 3-[[5-[3-[[4-(4-tert-butylphenyl)-3,5-dimethylphenoxy]methyl]pentyl]thiophene-2-carbonyl]amino]propanoic acid
• SMILES: CCC(CCc1ccc(C(=O)NCCC(=O)O)s1)COc1cc(C)c(-c2ccc(C(C)(C)C)cc2)c(C)c1
• InChI: InChI=1S/C32H41NO4S/c1-7-23(8-13-27-14-15-28(38-27)31(36)33-17-16-29(34)35)20-37-26-18-21(2)30(22(3)19-26)24-9-11-25(12-10-24)32(4,5)6/h9-12,14-15,18-19,23H,7-8,13,16-17,20H2,1-6H3,(H,33,36)(H,34,35)
• InChIKey: PYRRHIUXEOMNDR-UHFFFAOYSA-N
• XLogP: 7.57
• TPSA: 75.63 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 12
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	535.75
LogP ≤ 5	7.57
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 3-[[5-[3-[[4-(4-tert-butylphenyl)-3,5-dimethylphenoxy]methyl]pentyl]thiophene-2-carbonyl]amino]propanoic acid?

The IUPAC name of 3-[[5-[3-[[4-(4-tert-butylphenyl)-3,5-dimethylphenoxy]methyl]pentyl]thiophene-2-carbonyl]amino]propanoic acid (CID 67484647) is 3-[[5-[3-[[4-(4-tert-butylphenyl)-3,5-dimethylphenoxy]methyl]pentyl]thiophene-2-carbonyl]amino]propanoic acid.

What is the SMILES notation for 3-[[5-[3-[[4-(4-tert-butylphenyl)-3,5-dimethylphenoxy]methyl]pentyl]thiophene-2-carbonyl]amino]propanoic acid?

The canonical SMILES for 3-[[5-[3-[[4-(4-tert-butylphenyl)-3,5-dimethylphenoxy]methyl]pentyl]thiophene-2-carbonyl]amino]propanoic acid is CCC(CCc1ccc(C(=O)NCCC(=O)O)s1)COc1cc(C)c(-c2ccc(C(C)(C)C)cc2)c(C)c1.

What is the InChIKey of 3-[[5-[3-[[4-(4-tert-butylphenyl)-3,5-dimethylphenoxy]methyl]pentyl]thiophene-2-carbonyl]amino]propanoic acid?

The InChIKey is PYRRHIUXEOMNDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H41NO4S/c1-7-23(8-13-27-14-15-28(38-27)31(36)33-17-16-29(34)35)20-37-26-18-21(2)30(22(3)19-26)24-9-11-25(12-10-24)32(4,5)6/h9-12,14-15,18-19,23H,7-8,13,16-17,20H2,1-6H3,(H,33,36)(H,34,35).

What are the key properties of 3-[[5-[3-[[4-(4-tert-butylphenyl)-3,5-dimethylphenoxy]methyl]pentyl]thiophene-2-carbonyl]amino]propanoic acid?

3-[[5-[3-[[4-(4-tert-butylphenyl)-3,5-dimethylphenoxy]methyl]pentyl]thiophene-2-carbonyl]amino]propanoic acid has a molecular weight of 535.75 g/mol, XLogP of 7.57, 12 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[5-[3-[[4-(4-tert-butylphenyl)-3,5-dimethylphenoxy]methyl]pentyl]thiophene-2-carbonyl]amino]propanoic acid is sourced from PubChem (CID 67484647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).