2-[[5-[3-[4-(2-hydroxy-2,3,3-trimethylbutoxy)-3-methoxyphenyl]pentan-3-yl]thiophene-2-carbonyl]amino]propanoic acid

C27H39NO6S — CID 76726076

About 2-[[5-[3-[4-(2-hydroxy-2,3,3-trimethylbutoxy)-3-methoxyphenyl]pentan-3-yl]thiophene-2-carbonyl]amino]propanoic acid

2-[[5-[3-[4-(2-hydroxy-2,3,3-trimethylbutoxy)-3-methoxyphenyl]pentan-3-yl]thiophene-2-carbonyl]amino]propanoic acid (PubChem CID 76726076) has the molecular formula C27H39NO6S and a molecular weight of 505.68 g/mol. Its IUPAC name is 2-[[5-[3-[4-(2-hydroxy-2,3,3-trimethylbutoxy)-3-methoxyphenyl]pentan-3-yl]thiophene-2-carbonyl]amino]propanoic acid.

Molecular Properties

• Compound Name: 2-[[5-[3-[4-(2-hydroxy-2,3,3-trimethylbutoxy)-3-methoxyphenyl]pentan-3-yl]thiophene-2-carbonyl]amino]propanoic acid
• PubChem CID: 76726076
• Molecular Formula: C27H39NO6S
• Molecular Weight: 505.68 g/mol
• Exact Mass: 505.25
• IUPAC Name: 2-[[5-[3-[4-(2-hydroxy-2,3,3-trimethylbutoxy)-3-methoxyphenyl]pentan-3-yl]thiophene-2-carbonyl]amino]propanoic acid
• SMILES: CCC(CC)(c1ccc(OCC(C)(O)C(C)(C)C)c(OC)c1)c1ccc(C(=O)NC(C)C(=O)O)s1
• InChI: InChI=1S/C27H39NO6S/c1-9-27(10-2,22-14-13-21(35-22)23(29)28-17(3)24(30)31)18-11-12-19(20(15-18)33-8)34-16-26(7,32)25(4,5)6/h11-15,17,32H,9-10,16H2,1-8H3,(H,28,29)(H,30,31)
• InChIKey: UBVUIRXUDHYBMO-UHFFFAOYSA-N
• XLogP: 5.24
• TPSA: 105.09 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 11
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	505.68
LogP ≤ 5	5.24
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 2-[[5-[3-[4-(2-hydroxy-2,3,3-trimethylbutoxy)-3-methoxyphenyl]pentan-3-yl]thiophene-2-carbonyl]amino]propanoic acid?

The IUPAC name of 2-[[5-[3-[4-(2-hydroxy-2,3,3-trimethylbutoxy)-3-methoxyphenyl]pentan-3-yl]thiophene-2-carbonyl]amino]propanoic acid (CID 76726076) is 2-[[5-[3-[4-(2-hydroxy-2,3,3-trimethylbutoxy)-3-methoxyphenyl]pentan-3-yl]thiophene-2-carbonyl]amino]propanoic acid.

What is the SMILES notation for 2-[[5-[3-[4-(2-hydroxy-2,3,3-trimethylbutoxy)-3-methoxyphenyl]pentan-3-yl]thiophene-2-carbonyl]amino]propanoic acid?

The canonical SMILES for 2-[[5-[3-[4-(2-hydroxy-2,3,3-trimethylbutoxy)-3-methoxyphenyl]pentan-3-yl]thiophene-2-carbonyl]amino]propanoic acid is CCC(CC)(c1ccc(OCC(C)(O)C(C)(C)C)c(OC)c1)c1ccc(C(=O)NC(C)C(=O)O)s1.

What is the InChIKey of 2-[[5-[3-[4-(2-hydroxy-2,3,3-trimethylbutoxy)-3-methoxyphenyl]pentan-3-yl]thiophene-2-carbonyl]amino]propanoic acid?

The InChIKey is UBVUIRXUDHYBMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H39NO6S/c1-9-27(10-2,22-14-13-21(35-22)23(29)28-17(3)24(30)31)18-11-12-19(20(15-18)33-8)34-16-26(7,32)25(4,5)6/h11-15,17,32H,9-10,16H2,1-8H3,(H,28,29)(H,30,31).

What are the key properties of 2-[[5-[3-[4-(2-hydroxy-2,3,3-trimethylbutoxy)-3-methoxyphenyl]pentan-3-yl]thiophene-2-carbonyl]amino]propanoic acid?

2-[[5-[3-[4-(2-hydroxy-2,3,3-trimethylbutoxy)-3-methoxyphenyl]pentan-3-yl]thiophene-2-carbonyl]amino]propanoic acid has a molecular weight of 505.68 g/mol, XLogP of 5.24, 11 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[5-[3-[4-(2-hydroxy-2,3,3-trimethylbutoxy)-3-methoxyphenyl]pentan-3-yl]thiophene-2-carbonyl]amino]propanoic acid is sourced from PubChem (CID 76726076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).