3-[4-[2-[2-cyclopentylethyl-[(2-methoxyphenyl)carbamoyl]amino]ethoxy]phenyl]-2-ethoxypropanoic acid

C28H38N2O6 — CID 22232286

About 3-[4-[2-[2-cyclopentylethyl-[(2-methoxyphenyl)carbamoyl]amino]ethoxy]phenyl]-2-ethoxypropanoic acid

3-[4-[2-[2-cyclopentylethyl-[(2-methoxyphenyl)carbamoyl]amino]ethoxy]phenyl]-2-ethoxypropanoic acid (PubChem CID 22232286) has the molecular formula C28H38N2O6 and a molecular weight of 498.62 g/mol. Its IUPAC name is 3-[4-[2-[2-cyclopentylethyl-[(2-methoxyphenyl)carbamoyl]amino]ethoxy]phenyl]-2-ethoxypropanoic acid.

Molecular Properties

• Compound Name: 3-[4-[2-[2-cyclopentylethyl-[(2-methoxyphenyl)carbamoyl]amino]ethoxy]phenyl]-2-ethoxypropanoic acid
• PubChem CID: 22232286
• Molecular Formula: C28H38N2O6
• Molecular Weight: 498.62 g/mol
• Exact Mass: 498.27
• IUPAC Name: 3-[4-[2-[2-cyclopentylethyl-[(2-methoxyphenyl)carbamoyl]amino]ethoxy]phenyl]-2-ethoxypropanoic acid
• SMILES: CCOC(Cc1ccc(OCCN(CCC2CCCC2)C(=O)Nc2ccccc2OC)cc1)C(=O)O
• InChI: InChI=1S/C28H38N2O6/c1-3-35-26(27(31)32)20-22-12-14-23(15-13-22)36-19-18-30(17-16-21-8-4-5-9-21)28(33)29-24-10-6-7-11-25(24)34-2/h6-7,10-15,21,26H,3-5,8-9,16-20H2,1-2H3,(H,29,33)(H,31,32)
• InChIKey: NVSXWNIEWUDOPZ-UHFFFAOYSA-N
• XLogP: 5.22
• TPSA: 97.33 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 14
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	498.62
LogP ≤ 5	5.22
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 3-[4-[2-[2-cyclopentylethyl-[(2-methoxyphenyl)carbamoyl]amino]ethoxy]phenyl]-2-ethoxypropanoic acid?

The IUPAC name of 3-[4-[2-[2-cyclopentylethyl-[(2-methoxyphenyl)carbamoyl]amino]ethoxy]phenyl]-2-ethoxypropanoic acid (CID 22232286) is 3-[4-[2-[2-cyclopentylethyl-[(2-methoxyphenyl)carbamoyl]amino]ethoxy]phenyl]-2-ethoxypropanoic acid.

What is the SMILES notation for 3-[4-[2-[2-cyclopentylethyl-[(2-methoxyphenyl)carbamoyl]amino]ethoxy]phenyl]-2-ethoxypropanoic acid?

The canonical SMILES for 3-[4-[2-[2-cyclopentylethyl-[(2-methoxyphenyl)carbamoyl]amino]ethoxy]phenyl]-2-ethoxypropanoic acid is CCOC(Cc1ccc(OCCN(CCC2CCCC2)C(=O)Nc2ccccc2OC)cc1)C(=O)O.

What is the InChIKey of 3-[4-[2-[2-cyclopentylethyl-[(2-methoxyphenyl)carbamoyl]amino]ethoxy]phenyl]-2-ethoxypropanoic acid?

The InChIKey is NVSXWNIEWUDOPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H38N2O6/c1-3-35-26(27(31)32)20-22-12-14-23(15-13-22)36-19-18-30(17-16-21-8-4-5-9-21)28(33)29-24-10-6-7-11-25(24)34-2/h6-7,10-15,21,26H,3-5,8-9,16-20H2,1-2H3,(H,29,33)(H,31,32).

What are the key properties of 3-[4-[2-[2-cyclopentylethyl-[(2-methoxyphenyl)carbamoyl]amino]ethoxy]phenyl]-2-ethoxypropanoic acid?

3-[4-[2-[2-cyclopentylethyl-[(2-methoxyphenyl)carbamoyl]amino]ethoxy]phenyl]-2-ethoxypropanoic acid has a molecular weight of 498.62 g/mol, XLogP of 5.22, 14 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[4-[2-[2-cyclopentylethyl-[(2-methoxyphenyl)carbamoyl]amino]ethoxy]phenyl]-2-ethoxypropanoic acid is sourced from PubChem (CID 22232286), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).