3-[2-(4-ethoxy-3-methoxyphenyl)ethyl-[2-[2-[methyl(thiophen-2-yl)carbamoyl]phenyl]benzoyl]amino]propanoic acid

C33H34N2O6S — CID 69428912

About 3-[2-(4-ethoxy-3-methoxyphenyl)ethyl-[2-[2-[methyl(thiophen-2-yl)carbamoyl]phenyl]benzoyl]amino]propanoic acid

3-[2-(4-ethoxy-3-methoxyphenyl)ethyl-[2-[2-[methyl(thiophen-2-yl)carbamoyl]phenyl]benzoyl]amino]propanoic acid (PubChem CID 69428912) has the molecular formula C33H34N2O6S and a molecular weight of 586.71 g/mol. Its IUPAC name is 3-[2-(4-ethoxy-3-methoxyphenyl)ethyl-[2-[2-[methyl(thiophen-2-yl)carbamoyl]phenyl]benzoyl]amino]propanoic acid.

Molecular Properties

• Compound Name: 3-[2-(4-ethoxy-3-methoxyphenyl)ethyl-[2-[2-[methyl(thiophen-2-yl)carbamoyl]phenyl]benzoyl]amino]propanoic acid
• PubChem CID: 69428912
• Molecular Formula: C33H34N2O6S
• Molecular Weight: 586.71 g/mol
• Exact Mass: 586.21
• IUPAC Name: 3-[2-(4-ethoxy-3-methoxyphenyl)ethyl-[2-[2-[methyl(thiophen-2-yl)carbamoyl]phenyl]benzoyl]amino]propanoic acid
• SMILES: CCOc1ccc(CCN(CCC(=O)O)C(=O)c2ccccc2-c2ccccc2C(=O)N(C)c2cccs2)cc1OC
• InChI: InChI=1S/C33H34N2O6S/c1-4-41-28-16-15-23(22-29(28)40-3)17-19-35(20-18-31(36)37)33(39)27-13-8-6-11-25(27)24-10-5-7-12-26(24)32(38)34(2)30-14-9-21-42-30/h5-16,21-22H,4,17-20H2,1-3H3,(H,36,37)
• InChIKey: KBZXFGIXAZTYFA-UHFFFAOYSA-N
• XLogP: 6.26
• TPSA: 96.38 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 13
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	586.71
LogP ≤ 5	6.26
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 3-[2-(4-ethoxy-3-methoxyphenyl)ethyl-[2-[2-[methyl(thiophen-2-yl)carbamoyl]phenyl]benzoyl]amino]propanoic acid?

The IUPAC name of 3-[2-(4-ethoxy-3-methoxyphenyl)ethyl-[2-[2-[methyl(thiophen-2-yl)carbamoyl]phenyl]benzoyl]amino]propanoic acid (CID 69428912) is 3-[2-(4-ethoxy-3-methoxyphenyl)ethyl-[2-[2-[methyl(thiophen-2-yl)carbamoyl]phenyl]benzoyl]amino]propanoic acid.

What is the SMILES notation for 3-[2-(4-ethoxy-3-methoxyphenyl)ethyl-[2-[2-[methyl(thiophen-2-yl)carbamoyl]phenyl]benzoyl]amino]propanoic acid?

The canonical SMILES for 3-[2-(4-ethoxy-3-methoxyphenyl)ethyl-[2-[2-[methyl(thiophen-2-yl)carbamoyl]phenyl]benzoyl]amino]propanoic acid is CCOc1ccc(CCN(CCC(=O)O)C(=O)c2ccccc2-c2ccccc2C(=O)N(C)c2cccs2)cc1OC.

What is the InChIKey of 3-[2-(4-ethoxy-3-methoxyphenyl)ethyl-[2-[2-[methyl(thiophen-2-yl)carbamoyl]phenyl]benzoyl]amino]propanoic acid?

The InChIKey is KBZXFGIXAZTYFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H34N2O6S/c1-4-41-28-16-15-23(22-29(28)40-3)17-19-35(20-18-31(36)37)33(39)27-13-8-6-11-25(27)24-10-5-7-12-26(24)32(38)34(2)30-14-9-21-42-30/h5-16,21-22H,4,17-20H2,1-3H3,(H,36,37).

What are the key properties of 3-[2-(4-ethoxy-3-methoxyphenyl)ethyl-[2-[2-[methyl(thiophen-2-yl)carbamoyl]phenyl]benzoyl]amino]propanoic acid?

3-[2-(4-ethoxy-3-methoxyphenyl)ethyl-[2-[2-[methyl(thiophen-2-yl)carbamoyl]phenyl]benzoyl]amino]propanoic acid has a molecular weight of 586.71 g/mol, XLogP of 6.26, 13 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[2-(4-ethoxy-3-methoxyphenyl)ethyl-[2-[2-[methyl(thiophen-2-yl)carbamoyl]phenyl]benzoyl]amino]propanoic acid is sourced from PubChem (CID 69428912), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).