3-[4-[2-[cyclopentylmethyl-[(4-fluorophenyl)methylcarbamoyl]amino]ethoxy]phenyl]-2-ethoxypropanoic acid

C27H35FN2O5 — CID 22233429

About 3-[4-[2-[cyclopentylmethyl-[(4-fluorophenyl)methylcarbamoyl]amino]ethoxy]phenyl]-2-ethoxypropanoic acid

3-[4-[2-[cyclopentylmethyl-[(4-fluorophenyl)methylcarbamoyl]amino]ethoxy]phenyl]-2-ethoxypropanoic acid (PubChem CID 22233429) has the molecular formula C27H35FN2O5 and a molecular weight of 486.58 g/mol. Its IUPAC name is 3-[4-[2-[cyclopentylmethyl-[(4-fluorophenyl)methylcarbamoyl]amino]ethoxy]phenyl]-2-ethoxypropanoic acid.

Molecular Properties

• Compound Name: 3-[4-[2-[cyclopentylmethyl-[(4-fluorophenyl)methylcarbamoyl]amino]ethoxy]phenyl]-2-ethoxypropanoic acid
• PubChem CID: 22233429
• Molecular Formula: C27H35FN2O5
• Molecular Weight: 486.58 g/mol
• Exact Mass: 486.25
• IUPAC Name: 3-[4-[2-[cyclopentylmethyl-[(4-fluorophenyl)methylcarbamoyl]amino]ethoxy]phenyl]-2-ethoxypropanoic acid
• SMILES: CCOC(Cc1ccc(OCCN(CC2CCCC2)C(=O)NCc2ccc(F)cc2)cc1)C(=O)O
• InChI: InChI=1S/C27H35FN2O5/c1-2-34-25(26(31)32)17-20-9-13-24(14-10-20)35-16-15-30(19-22-5-3-4-6-22)27(33)29-18-21-7-11-23(28)12-8-21/h7-14,22,25H,2-6,15-19H2,1H3,(H,29,33)(H,31,32)
• InChIKey: KSTVJFALLVYTLC-UHFFFAOYSA-N
• XLogP: 4.64
• TPSA: 88.10 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 13
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	486.58
LogP ≤ 5	4.64
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 3-[4-[2-[cyclopentylmethyl-[(4-fluorophenyl)methylcarbamoyl]amino]ethoxy]phenyl]-2-ethoxypropanoic acid?

The IUPAC name of 3-[4-[2-[cyclopentylmethyl-[(4-fluorophenyl)methylcarbamoyl]amino]ethoxy]phenyl]-2-ethoxypropanoic acid (CID 22233429) is 3-[4-[2-[cyclopentylmethyl-[(4-fluorophenyl)methylcarbamoyl]amino]ethoxy]phenyl]-2-ethoxypropanoic acid.

What is the SMILES notation for 3-[4-[2-[cyclopentylmethyl-[(4-fluorophenyl)methylcarbamoyl]amino]ethoxy]phenyl]-2-ethoxypropanoic acid?

The canonical SMILES for 3-[4-[2-[cyclopentylmethyl-[(4-fluorophenyl)methylcarbamoyl]amino]ethoxy]phenyl]-2-ethoxypropanoic acid is CCOC(Cc1ccc(OCCN(CC2CCCC2)C(=O)NCc2ccc(F)cc2)cc1)C(=O)O.

What is the InChIKey of 3-[4-[2-[cyclopentylmethyl-[(4-fluorophenyl)methylcarbamoyl]amino]ethoxy]phenyl]-2-ethoxypropanoic acid?

The InChIKey is KSTVJFALLVYTLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H35FN2O5/c1-2-34-25(26(31)32)17-20-9-13-24(14-10-20)35-16-15-30(19-22-5-3-4-6-22)27(33)29-18-21-7-11-23(28)12-8-21/h7-14,22,25H,2-6,15-19H2,1H3,(H,29,33)(H,31,32).

What are the key properties of 3-[4-[2-[cyclopentylmethyl-[(4-fluorophenyl)methylcarbamoyl]amino]ethoxy]phenyl]-2-ethoxypropanoic acid?

3-[4-[2-[cyclopentylmethyl-[(4-fluorophenyl)methylcarbamoyl]amino]ethoxy]phenyl]-2-ethoxypropanoic acid has a molecular weight of 486.58 g/mol, XLogP of 4.64, 13 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[4-[2-[cyclopentylmethyl-[(4-fluorophenyl)methylcarbamoyl]amino]ethoxy]phenyl]-2-ethoxypropanoic acid is sourced from PubChem (CID 22233429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).