2-ethoxy-3-[4-[2-[3-methylbutyl-(2,4,6-trimethylphenoxy)carbonylamino]ethoxy]phenyl]propanoic acid

C28H39NO6 — CID 22231150

About 2-ethoxy-3-[4-[2-[3-methylbutyl-(2,4,6-trimethylphenoxy)carbonylamino]ethoxy]phenyl]propanoic acid

2-ethoxy-3-[4-[2-[3-methylbutyl-(2,4,6-trimethylphenoxy)carbonylamino]ethoxy]phenyl]propanoic acid (PubChem CID 22231150) has the molecular formula C28H39NO6 and a molecular weight of 485.62 g/mol. Its IUPAC name is 2-ethoxy-3-[4-[2-[3-methylbutyl-(2,4,6-trimethylphenoxy)carbonylamino]ethoxy]phenyl]propanoic acid.

Molecular Properties

• Compound Name: 2-ethoxy-3-[4-[2-[3-methylbutyl-(2,4,6-trimethylphenoxy)carbonylamino]ethoxy]phenyl]propanoic acid
• PubChem CID: 22231150
• Molecular Formula: C28H39NO6
• Molecular Weight: 485.62 g/mol
• Exact Mass: 485.28
• IUPAC Name: 2-ethoxy-3-[4-[2-[3-methylbutyl-(2,4,6-trimethylphenoxy)carbonylamino]ethoxy]phenyl]propanoic acid
• SMILES: CCOC(Cc1ccc(OCCN(CCC(C)C)C(=O)Oc2c(C)cc(C)cc2C)cc1)C(=O)O
• InChI: InChI=1S/C28H39NO6/c1-7-33-25(27(30)31)18-23-8-10-24(11-9-23)34-15-14-29(13-12-19(2)3)28(32)35-26-21(5)16-20(4)17-22(26)6/h8-11,16-17,19,25H,7,12-15,18H2,1-6H3,(H,30,31)
• InChIKey: HSUCFAMBJNCJPV-UHFFFAOYSA-N
• XLogP: 5.57
• TPSA: 85.30 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 13
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	485.62
LogP ≤ 5	5.57
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 2-ethoxy-3-[4-[2-[3-methylbutyl-(2,4,6-trimethylphenoxy)carbonylamino]ethoxy]phenyl]propanoic acid?

The IUPAC name of 2-ethoxy-3-[4-[2-[3-methylbutyl-(2,4,6-trimethylphenoxy)carbonylamino]ethoxy]phenyl]propanoic acid (CID 22231150) is 2-ethoxy-3-[4-[2-[3-methylbutyl-(2,4,6-trimethylphenoxy)carbonylamino]ethoxy]phenyl]propanoic acid.

What is the SMILES notation for 2-ethoxy-3-[4-[2-[3-methylbutyl-(2,4,6-trimethylphenoxy)carbonylamino]ethoxy]phenyl]propanoic acid?

The canonical SMILES for 2-ethoxy-3-[4-[2-[3-methylbutyl-(2,4,6-trimethylphenoxy)carbonylamino]ethoxy]phenyl]propanoic acid is CCOC(Cc1ccc(OCCN(CCC(C)C)C(=O)Oc2c(C)cc(C)cc2C)cc1)C(=O)O.

What is the InChIKey of 2-ethoxy-3-[4-[2-[3-methylbutyl-(2,4,6-trimethylphenoxy)carbonylamino]ethoxy]phenyl]propanoic acid?

The InChIKey is HSUCFAMBJNCJPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H39NO6/c1-7-33-25(27(30)31)18-23-8-10-24(11-9-23)34-15-14-29(13-12-19(2)3)28(32)35-26-21(5)16-20(4)17-22(26)6/h8-11,16-17,19,25H,7,12-15,18H2,1-6H3,(H,30,31).

What are the key properties of 2-ethoxy-3-[4-[2-[3-methylbutyl-(2,4,6-trimethylphenoxy)carbonylamino]ethoxy]phenyl]propanoic acid?

2-ethoxy-3-[4-[2-[3-methylbutyl-(2,4,6-trimethylphenoxy)carbonylamino]ethoxy]phenyl]propanoic acid has a molecular weight of 485.62 g/mol, XLogP of 5.57, 13 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-ethoxy-3-[4-[2-[3-methylbutyl-(2,4,6-trimethylphenoxy)carbonylamino]ethoxy]phenyl]propanoic acid is sourced from PubChem (CID 22231150), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).