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

C28H25FN2O7S — CID 77195354

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

2-[[2-[4-[1-(4-fluorophenyl)-3-[2-(4-methoxyphenyl)-2-oxoethyl]sulfanyl-4-oxoazetidin-2-yl]phenoxy]acetyl]amino]acetic acid (PubChem CID 77195354) has the molecular formula C28H25FN2O7S and a molecular weight of 552.58 g/mol. Its IUPAC name is 2-[[2-[4-[1-(4-fluorophenyl)-3-[2-(4-methoxyphenyl)-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-methoxyphenyl)-2-oxoethyl]sulfanyl-4-oxoazetidin-2-yl]phenoxy]acetyl]amino]acetic acid
• PubChem CID: 77195354
• Molecular Formula: C28H25FN2O7S
• Molecular Weight: 552.58 g/mol
• Exact Mass: 552.14
• IUPAC Name: 2-[[2-[4-[1-(4-fluorophenyl)-3-[2-(4-methoxyphenyl)-2-oxoethyl]sulfanyl-4-oxoazetidin-2-yl]phenoxy]acetyl]amino]acetic acid
• SMILES: COc1ccc(C(=O)CSC2C(=O)N(c3ccc(F)cc3)C2c2ccc(OCC(=O)NCC(=O)O)cc2)cc1
• InChI: InChI=1S/C28H25FN2O7S/c1-37-21-10-2-17(3-11-21)23(32)16-39-27-26(31(28(27)36)20-8-6-19(29)7-9-20)18-4-12-22(13-5-18)38-15-24(33)30-14-25(34)35/h2-13,26-27H,14-16H2,1H3,(H,30,33)(H,34,35)
• InChIKey: PSQDGTSOOYYOGJ-UHFFFAOYSA-N
• XLogP: 3.49
• TPSA: 122.24 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 12
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	552.58
LogP ≤ 5	3.49
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 2-[[2-[4-[1-(4-fluorophenyl)-3-[2-(4-methoxyphenyl)-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-methoxyphenyl)-2-oxoethyl]sulfanyl-4-oxoazetidin-2-yl]phenoxy]acetyl]amino]acetic acid (CID 77195354) is 2-[[2-[4-[1-(4-fluorophenyl)-3-[2-(4-methoxyphenyl)-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-methoxyphenyl)-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-methoxyphenyl)-2-oxoethyl]sulfanyl-4-oxoazetidin-2-yl]phenoxy]acetyl]amino]acetic acid is COc1ccc(C(=O)CSC2C(=O)N(c3ccc(F)cc3)C2c2ccc(OCC(=O)NCC(=O)O)cc2)cc1.

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

The InChIKey is PSQDGTSOOYYOGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H25FN2O7S/c1-37-21-10-2-17(3-11-21)23(32)16-39-27-26(31(28(27)36)20-8-6-19(29)7-9-20)18-4-12-22(13-5-18)38-15-24(33)30-14-25(34)35/h2-13,26-27H,14-16H2,1H3,(H,30,33)(H,34,35).

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

2-[[2-[4-[1-(4-fluorophenyl)-3-[2-(4-methoxyphenyl)-2-oxoethyl]sulfanyl-4-oxoazetidin-2-yl]phenoxy]acetyl]amino]acetic acid has a molecular weight of 552.58 g/mol, XLogP of 3.49, 12 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[2-[4-[1-(4-fluorophenyl)-3-[2-(4-methoxyphenyl)-2-oxoethyl]sulfanyl-4-oxoazetidin-2-yl]phenoxy]acetyl]amino]acetic acid is sourced from PubChem (CID 77195354), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).