3-[4-[2-[cyclobutylmethyl-[(3,4-difluorophenyl)carbamoyl]amino]ethoxy]phenyl]-2-ethoxypropanoic acid

C25H30F2N2O5 — CID 22230729

About 3-[4-[2-[cyclobutylmethyl-[(3,4-difluorophenyl)carbamoyl]amino]ethoxy]phenyl]-2-ethoxypropanoic acid

3-[4-[2-[cyclobutylmethyl-[(3,4-difluorophenyl)carbamoyl]amino]ethoxy]phenyl]-2-ethoxypropanoic acid (PubChem CID 22230729) has the molecular formula C25H30F2N2O5 and a molecular weight of 476.52 g/mol. Its IUPAC name is 3-[4-[2-[cyclobutylmethyl-[(3,4-difluorophenyl)carbamoyl]amino]ethoxy]phenyl]-2-ethoxypropanoic acid.

Molecular Properties

• Compound Name: 3-[4-[2-[cyclobutylmethyl-[(3,4-difluorophenyl)carbamoyl]amino]ethoxy]phenyl]-2-ethoxypropanoic acid
• PubChem CID: 22230729
• Molecular Formula: C25H30F2N2O5
• Molecular Weight: 476.52 g/mol
• Exact Mass: 476.21
• IUPAC Name: 3-[4-[2-[cyclobutylmethyl-[(3,4-difluorophenyl)carbamoyl]amino]ethoxy]phenyl]-2-ethoxypropanoic acid
• SMILES: CCOC(Cc1ccc(OCCN(CC2CCC2)C(=O)Nc2ccc(F)c(F)c2)cc1)C(=O)O
• InChI: InChI=1S/C25H30F2N2O5/c1-2-33-23(24(30)31)14-17-6-9-20(10-7-17)34-13-12-29(16-18-4-3-5-18)25(32)28-19-8-11-21(26)22(27)15-19/h6-11,15,18,23H,2-5,12-14,16H2,1H3,(H,28,32)(H,30,31)
• InChIKey: MNJZTZVSCNBMLR-UHFFFAOYSA-N
• XLogP: 4.71
• TPSA: 88.10 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 12
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	476.52
LogP ≤ 5	4.71
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

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

The IUPAC name of 3-[4-[2-[cyclobutylmethyl-[(3,4-difluorophenyl)carbamoyl]amino]ethoxy]phenyl]-2-ethoxypropanoic acid (CID 22230729) is 3-[4-[2-[cyclobutylmethyl-[(3,4-difluorophenyl)carbamoyl]amino]ethoxy]phenyl]-2-ethoxypropanoic acid.

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

The canonical SMILES for 3-[4-[2-[cyclobutylmethyl-[(3,4-difluorophenyl)carbamoyl]amino]ethoxy]phenyl]-2-ethoxypropanoic acid is CCOC(Cc1ccc(OCCN(CC2CCC2)C(=O)Nc2ccc(F)c(F)c2)cc1)C(=O)O.

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

The InChIKey is MNJZTZVSCNBMLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30F2N2O5/c1-2-33-23(24(30)31)14-17-6-9-20(10-7-17)34-13-12-29(16-18-4-3-5-18)25(32)28-19-8-11-21(26)22(27)15-19/h6-11,15,18,23H,2-5,12-14,16H2,1H3,(H,28,32)(H,30,31).

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

3-[4-[2-[cyclobutylmethyl-[(3,4-difluorophenyl)carbamoyl]amino]ethoxy]phenyl]-2-ethoxypropanoic acid has a molecular weight of 476.52 g/mol, XLogP of 4.71, 12 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[4-[2-[cyclobutylmethyl-[(3,4-difluorophenyl)carbamoyl]amino]ethoxy]phenyl]-2-ethoxypropanoic acid is sourced from PubChem (CID 22230729), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).