(2S)-2-[[2-[4-[1-(4-fluorophenyl)-3-[2-(4-fluorophenyl)-2-hydroxyethyl]sulfanyl-4-oxoazetidin-2-yl]phenoxy]acetyl]amino]-3-hydroxypropanoic acid

C28H26F2N2O7S — CID 90708152

About (2S)-2-[[2-[4-[1-(4-fluorophenyl)-3-[2-(4-fluorophenyl)-2-hydroxyethyl]sulfanyl-4-oxoazetidin-2-yl]phenoxy]acetyl]amino]-3-hydroxypropanoic acid

(2S)-2-[[2-[4-[1-(4-fluorophenyl)-3-[2-(4-fluorophenyl)-2-hydroxyethyl]sulfanyl-4-oxoazetidin-2-yl]phenoxy]acetyl]amino]-3-hydroxypropanoic acid (PubChem CID 90708152) has the molecular formula C28H26F2N2O7S and a molecular weight of 572.59 g/mol. Its IUPAC name is (2S)-2-[[2-[4-[1-(4-fluorophenyl)-3-[2-(4-fluorophenyl)-2-hydroxyethyl]sulfanyl-4-oxoazetidin-2-yl]phenoxy]acetyl]amino]-3-hydroxypropanoic acid.

Molecular Properties

• Compound Name: (2S)-2-[[2-[4-[1-(4-fluorophenyl)-3-[2-(4-fluorophenyl)-2-hydroxyethyl]sulfanyl-4-oxoazetidin-2-yl]phenoxy]acetyl]amino]-3-hydroxypropanoic acid
• PubChem CID: 90708152
• Molecular Formula: C28H26F2N2O7S
• Molecular Weight: 572.59 g/mol
• Exact Mass: 572.14
• IUPAC Name: (2S)-2-[[2-[4-[1-(4-fluorophenyl)-3-[2-(4-fluorophenyl)-2-hydroxyethyl]sulfanyl-4-oxoazetidin-2-yl]phenoxy]acetyl]amino]-3-hydroxypropanoic acid
• SMILES: O=C(COc1ccc(C2C(SCC(O)c3ccc(F)cc3)C(=O)N2c2ccc(F)cc2)cc1)N[C@@H](CO)C(=O)O
• InChI: InChI=1S/C28H26F2N2O7S/c29-18-5-1-16(2-6-18)23(34)15-40-26-25(32(27(26)36)20-9-7-19(30)8-10-20)17-3-11-21(12-4-17)39-14-24(35)31-22(13-33)28(37)38/h1-12,22-23,25-26,33-34H,13-15H2,(H,31,35)(H,37,38)/t22-,23?,25?,26?/m0/s1
• InChIKey: IEGGSEHLSWJSJR-LKBZUADZSA-N
• XLogP: 2.83
• TPSA: 136.40 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 12
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	572.59
LogP ≤ 5	2.83
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of (2S)-2-[[2-[4-[1-(4-fluorophenyl)-3-[2-(4-fluorophenyl)-2-hydroxyethyl]sulfanyl-4-oxoazetidin-2-yl]phenoxy]acetyl]amino]-3-hydroxypropanoic acid (CID 90708152) is (2S)-2-[[2-[4-[1-(4-fluorophenyl)-3-[2-(4-fluorophenyl)-2-hydroxyethyl]sulfanyl-4-oxoazetidin-2-yl]phenoxy]acetyl]amino]-3-hydroxypropanoic acid.

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

The canonical SMILES for (2S)-2-[[2-[4-[1-(4-fluorophenyl)-3-[2-(4-fluorophenyl)-2-hydroxyethyl]sulfanyl-4-oxoazetidin-2-yl]phenoxy]acetyl]amino]-3-hydroxypropanoic acid is O=C(COc1ccc(C2C(SCC(O)c3ccc(F)cc3)C(=O)N2c2ccc(F)cc2)cc1)N[C@@H](CO)C(=O)O.

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

The InChIKey is IEGGSEHLSWJSJR-LKBZUADZSA-N. The full InChI is InChI=1S/C28H26F2N2O7S/c29-18-5-1-16(2-6-18)23(34)15-40-26-25(32(27(26)36)20-9-7-19(30)8-10-20)17-3-11-21(12-4-17)39-14-24(35)31-22(13-33)28(37)38/h1-12,22-23,25-26,33-34H,13-15H2,(H,31,35)(H,37,38)/t22-,23?,25?,26?/m0/s1.

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

(2S)-2-[[2-[4-[1-(4-fluorophenyl)-3-[2-(4-fluorophenyl)-2-hydroxyethyl]sulfanyl-4-oxoazetidin-2-yl]phenoxy]acetyl]amino]-3-hydroxypropanoic acid has a molecular weight of 572.59 g/mol, XLogP of 2.83, 12 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[[2-[4-[1-(4-fluorophenyl)-3-[2-(4-fluorophenyl)-2-hydroxyethyl]sulfanyl-4-oxoazetidin-2-yl]phenoxy]acetyl]amino]-3-hydroxypropanoic acid is sourced from PubChem (CID 90708152), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).