2-[[2-[4-[1-(4-fluorophenyl)-3-[2-(4-fluorophenyl)-2-oxoethyl]sulfanyl-4-oxoazetidin-2-yl]phenoxy]acetyl]amino]acetic acid

C27H22F2N2O6S — CID 69142492

About 2-[[2-[4-[1-(4-fluorophenyl)-3-[2-(4-fluorophenyl)-2-oxoethyl]sulfanyl-4-oxoazetidin-2-yl]phenoxy]acetyl]amino]acetic acid

2-[[2-[4-[1-(4-fluorophenyl)-3-[2-(4-fluorophenyl)-2-oxoethyl]sulfanyl-4-oxoazetidin-2-yl]phenoxy]acetyl]amino]acetic acid (PubChem CID 69142492) has the molecular formula C27H22F2N2O6S and a molecular weight of 540.54 g/mol. Its IUPAC name is 2-[[2-[4-[1-(4-fluorophenyl)-3-[2-(4-fluorophenyl)-2-oxoethyl]sulfanyl-4-oxoazetidin-2-yl]phenoxy]acetyl]amino]acetic acid.

Molecular Properties

• Compound Name: 2-[[2-[4-[1-(4-fluorophenyl)-3-[2-(4-fluorophenyl)-2-oxoethyl]sulfanyl-4-oxoazetidin-2-yl]phenoxy]acetyl]amino]acetic acid
• PubChem CID: 69142492
• Molecular Formula: C27H22F2N2O6S
• Molecular Weight: 540.54 g/mol
• Exact Mass: 540.12
• IUPAC Name: 2-[[2-[4-[1-(4-fluorophenyl)-3-[2-(4-fluorophenyl)-2-oxoethyl]sulfanyl-4-oxoazetidin-2-yl]phenoxy]acetyl]amino]acetic acid
• SMILES: O=C(O)CNC(=O)COc1ccc(C2C(SCC(=O)c3ccc(F)cc3)C(=O)N2c2ccc(F)cc2)cc1
• InChI: InChI=1S/C27H22F2N2O6S/c28-18-5-1-16(2-6-18)22(32)15-38-26-25(31(27(26)36)20-9-7-19(29)8-10-20)17-3-11-21(12-4-17)37-14-23(33)30-13-24(34)35/h1-12,25-26H,13-15H2,(H,30,33)(H,34,35)
• InChIKey: FSRBLUMWQIIGMZ-UHFFFAOYSA-N
• XLogP: 3.62
• TPSA: 113.01 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 11
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	540.54
LogP ≤ 5	3.62
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 2-[[2-[4-[1-(4-fluorophenyl)-3-[2-(4-fluorophenyl)-2-oxoethyl]sulfanyl-4-oxoazetidin-2-yl]phenoxy]acetyl]amino]acetic acid?

The IUPAC name of 2-[[2-[4-[1-(4-fluorophenyl)-3-[2-(4-fluorophenyl)-2-oxoethyl]sulfanyl-4-oxoazetidin-2-yl]phenoxy]acetyl]amino]acetic acid (CID 69142492) is 2-[[2-[4-[1-(4-fluorophenyl)-3-[2-(4-fluorophenyl)-2-oxoethyl]sulfanyl-4-oxoazetidin-2-yl]phenoxy]acetyl]amino]acetic acid.

What is the SMILES notation for 2-[[2-[4-[1-(4-fluorophenyl)-3-[2-(4-fluorophenyl)-2-oxoethyl]sulfanyl-4-oxoazetidin-2-yl]phenoxy]acetyl]amino]acetic acid?

The canonical SMILES for 2-[[2-[4-[1-(4-fluorophenyl)-3-[2-(4-fluorophenyl)-2-oxoethyl]sulfanyl-4-oxoazetidin-2-yl]phenoxy]acetyl]amino]acetic acid is O=C(O)CNC(=O)COc1ccc(C2C(SCC(=O)c3ccc(F)cc3)C(=O)N2c2ccc(F)cc2)cc1.

What is the InChIKey of 2-[[2-[4-[1-(4-fluorophenyl)-3-[2-(4-fluorophenyl)-2-oxoethyl]sulfanyl-4-oxoazetidin-2-yl]phenoxy]acetyl]amino]acetic acid?

The InChIKey is FSRBLUMWQIIGMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H22F2N2O6S/c28-18-5-1-16(2-6-18)22(32)15-38-26-25(31(27(26)36)20-9-7-19(29)8-10-20)17-3-11-21(12-4-17)37-14-23(33)30-13-24(34)35/h1-12,25-26H,13-15H2,(H,30,33)(H,34,35).

What are the key properties of 2-[[2-[4-[1-(4-fluorophenyl)-3-[2-(4-fluorophenyl)-2-oxoethyl]sulfanyl-4-oxoazetidin-2-yl]phenoxy]acetyl]amino]acetic acid?

2-[[2-[4-[1-(4-fluorophenyl)-3-[2-(4-fluorophenyl)-2-oxoethyl]sulfanyl-4-oxoazetidin-2-yl]phenoxy]acetyl]amino]acetic acid has a molecular weight of 540.54 g/mol, XLogP of 3.62, 11 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[2-[4-[1-(4-fluorophenyl)-3-[2-(4-fluorophenyl)-2-oxoethyl]sulfanyl-4-oxoazetidin-2-yl]phenoxy]acetyl]amino]acetic acid is sourced from PubChem (CID 69142492), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).