3-[[5-[4-[4-(4-tert-butylphenyl)-3,5-dimethylphenyl]sulfanyl-3,3-dimethylbutyl]thiophene-2-carbonyl]amino]propanoic acid

C32H41NO3S2 — CID 67484632

About 3-[[5-[4-[4-(4-tert-butylphenyl)-3,5-dimethylphenyl]sulfanyl-3,3-dimethylbutyl]thiophene-2-carbonyl]amino]propanoic acid

3-[[5-[4-[4-(4-tert-butylphenyl)-3,5-dimethylphenyl]sulfanyl-3,3-dimethylbutyl]thiophene-2-carbonyl]amino]propanoic acid (PubChem CID 67484632) has the molecular formula C32H41NO3S2 and a molecular weight of 551.82 g/mol. Its IUPAC name is 3-[[5-[4-[4-(4-tert-butylphenyl)-3,5-dimethylphenyl]sulfanyl-3,3-dimethylbutyl]thiophene-2-carbonyl]amino]propanoic acid.

Molecular Properties

• Compound Name: 3-[[5-[4-[4-(4-tert-butylphenyl)-3,5-dimethylphenyl]sulfanyl-3,3-dimethylbutyl]thiophene-2-carbonyl]amino]propanoic acid
• PubChem CID: 67484632
• Molecular Formula: C32H41NO3S2
• Molecular Weight: 551.82 g/mol
• Exact Mass: 551.25
• IUPAC Name: 3-[[5-[4-[4-(4-tert-butylphenyl)-3,5-dimethylphenyl]sulfanyl-3,3-dimethylbutyl]thiophene-2-carbonyl]amino]propanoic acid
• SMILES: Cc1cc(SCC(C)(C)CCc2ccc(C(=O)NCCC(=O)O)s2)cc(C)c1-c1ccc(C(C)(C)C)cc1
• InChI: InChI=1S/C32H41NO3S2/c1-21-18-26(19-22(2)29(21)23-8-10-24(11-9-23)31(3,4)5)37-20-32(6,7)16-14-25-12-13-27(38-25)30(36)33-17-15-28(34)35/h8-13,18-19H,14-17,20H2,1-7H3,(H,33,36)(H,34,35)
• InChIKey: ADVUYIRHSWZXGK-UHFFFAOYSA-N
• XLogP: 8.29
• TPSA: 66.40 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 11
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	551.82
LogP ≤ 5	8.29
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

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

The IUPAC name of 3-[[5-[4-[4-(4-tert-butylphenyl)-3,5-dimethylphenyl]sulfanyl-3,3-dimethylbutyl]thiophene-2-carbonyl]amino]propanoic acid (CID 67484632) is 3-[[5-[4-[4-(4-tert-butylphenyl)-3,5-dimethylphenyl]sulfanyl-3,3-dimethylbutyl]thiophene-2-carbonyl]amino]propanoic acid.

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

The canonical SMILES for 3-[[5-[4-[4-(4-tert-butylphenyl)-3,5-dimethylphenyl]sulfanyl-3,3-dimethylbutyl]thiophene-2-carbonyl]amino]propanoic acid is Cc1cc(SCC(C)(C)CCc2ccc(C(=O)NCCC(=O)O)s2)cc(C)c1-c1ccc(C(C)(C)C)cc1.

What is the InChIKey of 3-[[5-[4-[4-(4-tert-butylphenyl)-3,5-dimethylphenyl]sulfanyl-3,3-dimethylbutyl]thiophene-2-carbonyl]amino]propanoic acid?

The InChIKey is ADVUYIRHSWZXGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H41NO3S2/c1-21-18-26(19-22(2)29(21)23-8-10-24(11-9-23)31(3,4)5)37-20-32(6,7)16-14-25-12-13-27(38-25)30(36)33-17-15-28(34)35/h8-13,18-19H,14-17,20H2,1-7H3,(H,33,36)(H,34,35).

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

3-[[5-[4-[4-(4-tert-butylphenyl)-3,5-dimethylphenyl]sulfanyl-3,3-dimethylbutyl]thiophene-2-carbonyl]amino]propanoic acid has a molecular weight of 551.82 g/mol, XLogP of 8.29, 11 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[5-[4-[4-(4-tert-butylphenyl)-3,5-dimethylphenyl]sulfanyl-3,3-dimethylbutyl]thiophene-2-carbonyl]amino]propanoic acid is sourced from PubChem (CID 67484632), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).