2-ethoxy-3-[4-[2-[3-methylbutyl-[(4-phenoxyphenyl)carbamoyl]amino]ethoxy]phenyl]propanoic acid

C31H38N2O6 — CID 22234471

About 2-ethoxy-3-[4-[2-[3-methylbutyl-[(4-phenoxyphenyl)carbamoyl]amino]ethoxy]phenyl]propanoic acid

2-ethoxy-3-[4-[2-[3-methylbutyl-[(4-phenoxyphenyl)carbamoyl]amino]ethoxy]phenyl]propanoic acid (PubChem CID 22234471) has the molecular formula C31H38N2O6 and a molecular weight of 534.65 g/mol. Its IUPAC name is 2-ethoxy-3-[4-[2-[3-methylbutyl-[(4-phenoxyphenyl)carbamoyl]amino]ethoxy]phenyl]propanoic acid.

Molecular Properties

• Compound Name: 2-ethoxy-3-[4-[2-[3-methylbutyl-[(4-phenoxyphenyl)carbamoyl]amino]ethoxy]phenyl]propanoic acid
• PubChem CID: 22234471
• Molecular Formula: C31H38N2O6
• Molecular Weight: 534.65 g/mol
• Exact Mass: 534.27
• IUPAC Name: 2-ethoxy-3-[4-[2-[3-methylbutyl-[(4-phenoxyphenyl)carbamoyl]amino]ethoxy]phenyl]propanoic acid
• SMILES: CCOC(Cc1ccc(OCCN(CCC(C)C)C(=O)Nc2ccc(Oc3ccccc3)cc2)cc1)C(=O)O
• InChI: InChI=1S/C31H38N2O6/c1-4-37-29(30(34)35)22-24-10-14-26(15-11-24)38-21-20-33(19-18-23(2)3)31(36)32-25-12-16-28(17-13-25)39-27-8-6-5-7-9-27/h5-17,23,29H,4,18-22H2,1-3H3,(H,32,36)(H,34,35)
• InChIKey: JDKULIOXPNJBRX-UHFFFAOYSA-N
• XLogP: 6.47
• TPSA: 97.33 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 15
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	534.65
LogP ≤ 5	6.47
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of 2-ethoxy-3-[4-[2-[3-methylbutyl-[(4-phenoxyphenyl)carbamoyl]amino]ethoxy]phenyl]propanoic acid (CID 22234471) is 2-ethoxy-3-[4-[2-[3-methylbutyl-[(4-phenoxyphenyl)carbamoyl]amino]ethoxy]phenyl]propanoic acid.

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

The canonical SMILES for 2-ethoxy-3-[4-[2-[3-methylbutyl-[(4-phenoxyphenyl)carbamoyl]amino]ethoxy]phenyl]propanoic acid is CCOC(Cc1ccc(OCCN(CCC(C)C)C(=O)Nc2ccc(Oc3ccccc3)cc2)cc1)C(=O)O.

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

The InChIKey is JDKULIOXPNJBRX-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H38N2O6/c1-4-37-29(30(34)35)22-24-10-14-26(15-11-24)38-21-20-33(19-18-23(2)3)31(36)32-25-12-16-28(17-13-25)39-27-8-6-5-7-9-27/h5-17,23,29H,4,18-22H2,1-3H3,(H,32,36)(H,34,35).

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

2-ethoxy-3-[4-[2-[3-methylbutyl-[(4-phenoxyphenyl)carbamoyl]amino]ethoxy]phenyl]propanoic acid has a molecular weight of 534.65 g/mol, XLogP of 6.47, 15 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-ethoxy-3-[4-[2-[3-methylbutyl-[(4-phenoxyphenyl)carbamoyl]amino]ethoxy]phenyl]propanoic acid is sourced from PubChem (CID 22234471), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).