2-ethoxy-3-[4-[2-[2-ethylbutyl-[[3-(trifluoromethyl)phenyl]carbamoyl]amino]ethoxy]phenyl]propanoic acid

C27H35F3N2O5 — CID 22231065

About 2-ethoxy-3-[4-[2-[2-ethylbutyl-[[3-(trifluoromethyl)phenyl]carbamoyl]amino]ethoxy]phenyl]propanoic acid

2-ethoxy-3-[4-[2-[2-ethylbutyl-[[3-(trifluoromethyl)phenyl]carbamoyl]amino]ethoxy]phenyl]propanoic acid (PubChem CID 22231065) has the molecular formula C27H35F3N2O5 and a molecular weight of 524.58 g/mol. Its IUPAC name is 2-ethoxy-3-[4-[2-[2-ethylbutyl-[[3-(trifluoromethyl)phenyl]carbamoyl]amino]ethoxy]phenyl]propanoic acid.

Molecular Properties

• Compound Name: 2-ethoxy-3-[4-[2-[2-ethylbutyl-[[3-(trifluoromethyl)phenyl]carbamoyl]amino]ethoxy]phenyl]propanoic acid
• PubChem CID: 22231065
• Molecular Formula: C27H35F3N2O5
• Molecular Weight: 524.58 g/mol
• Exact Mass: 524.25
• IUPAC Name: 2-ethoxy-3-[4-[2-[2-ethylbutyl-[[3-(trifluoromethyl)phenyl]carbamoyl]amino]ethoxy]phenyl]propanoic acid
• SMILES: CCOC(Cc1ccc(OCCN(CC(CC)CC)C(=O)Nc2cccc(C(F)(F)F)c2)cc1)C(=O)O
• InChI: InChI=1S/C27H35F3N2O5/c1-4-19(5-2)18-32(26(35)31-22-9-7-8-21(17-22)27(28,29)30)14-15-37-23-12-10-20(11-13-23)16-24(25(33)34)36-6-3/h7-13,17,19,24H,4-6,14-16,18H2,1-3H3,(H,31,35)(H,33,34)
• InChIKey: SHKIMMMXKQQLJJ-UHFFFAOYSA-N
• XLogP: 6.09
• TPSA: 88.10 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 14
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	524.58
LogP ≤ 5	6.09
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 2-ethoxy-3-[4-[2-[2-ethylbutyl-[[3-(trifluoromethyl)phenyl]carbamoyl]amino]ethoxy]phenyl]propanoic acid?

The IUPAC name of 2-ethoxy-3-[4-[2-[2-ethylbutyl-[[3-(trifluoromethyl)phenyl]carbamoyl]amino]ethoxy]phenyl]propanoic acid (CID 22231065) is 2-ethoxy-3-[4-[2-[2-ethylbutyl-[[3-(trifluoromethyl)phenyl]carbamoyl]amino]ethoxy]phenyl]propanoic acid.

What is the SMILES notation for 2-ethoxy-3-[4-[2-[2-ethylbutyl-[[3-(trifluoromethyl)phenyl]carbamoyl]amino]ethoxy]phenyl]propanoic acid?

The canonical SMILES for 2-ethoxy-3-[4-[2-[2-ethylbutyl-[[3-(trifluoromethyl)phenyl]carbamoyl]amino]ethoxy]phenyl]propanoic acid is CCOC(Cc1ccc(OCCN(CC(CC)CC)C(=O)Nc2cccc(C(F)(F)F)c2)cc1)C(=O)O.

What is the InChIKey of 2-ethoxy-3-[4-[2-[2-ethylbutyl-[[3-(trifluoromethyl)phenyl]carbamoyl]amino]ethoxy]phenyl]propanoic acid?

The InChIKey is SHKIMMMXKQQLJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H35F3N2O5/c1-4-19(5-2)18-32(26(35)31-22-9-7-8-21(17-22)27(28,29)30)14-15-37-23-12-10-20(11-13-23)16-24(25(33)34)36-6-3/h7-13,17,19,24H,4-6,14-16,18H2,1-3H3,(H,31,35)(H,33,34).

What are the key properties of 2-ethoxy-3-[4-[2-[2-ethylbutyl-[[3-(trifluoromethyl)phenyl]carbamoyl]amino]ethoxy]phenyl]propanoic acid?

2-ethoxy-3-[4-[2-[2-ethylbutyl-[[3-(trifluoromethyl)phenyl]carbamoyl]amino]ethoxy]phenyl]propanoic acid has a molecular weight of 524.58 g/mol, XLogP of 6.09, 14 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-ethoxy-3-[4-[2-[2-ethylbutyl-[[3-(trifluoromethyl)phenyl]carbamoyl]amino]ethoxy]phenyl]propanoic acid is sourced from PubChem (CID 22231065), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).