2-[3-[4-[(2S,3R)-3-[(3S)-3-(4-fluorophenyl)-3-hydroxypropyl]-1-[4-(3-hydroxy-5-methylsulfonylpentyl)phenyl]-4-oxoazetidin-2-yl]phenyl]propyl]propanedioic acid

C36H42FNO9S — CID 46202332

About 2-[3-[4-[(2S,3R)-3-[(3S)-3-(4-fluorophenyl)-3-hydroxypropyl]-1-[4-(3-hydroxy-5-methylsulfonylpentyl)phenyl]-4-oxoazetidin-2-yl]phenyl]propyl]propanedioic acid

2-[3-[4-[(2S,3R)-3-[(3S)-3-(4-fluorophenyl)-3-hydroxypropyl]-1-[4-(3-hydroxy-5-methylsulfonylpentyl)phenyl]-4-oxoazetidin-2-yl]phenyl]propyl]propanedioic acid (PubChem CID 46202332) has the molecular formula C36H42FNO9S and a molecular weight of 683.80 g/mol. Its IUPAC name is 2-[3-[4-[(2S,3R)-3-[(3S)-3-(4-fluorophenyl)-3-hydroxypropyl]-1-[4-(3-hydroxy-5-methylsulfonylpentyl)phenyl]-4-oxoazetidin-2-yl]phenyl]propyl]propanedioic acid.

Molecular Properties

• Compound Name: 2-[3-[4-[(2S,3R)-3-[(3S)-3-(4-fluorophenyl)-3-hydroxypropyl]-1-[4-(3-hydroxy-5-methylsulfonylpentyl)phenyl]-4-oxoazetidin-2-yl]phenyl]propyl]propanedioic acid
• PubChem CID: 46202332
• Molecular Formula: C36H42FNO9S
• Molecular Weight: 683.80 g/mol
• Exact Mass: 683.26
• IUPAC Name: 2-[3-[4-[(2S,3R)-3-[(3S)-3-(4-fluorophenyl)-3-hydroxypropyl]-1-[4-(3-hydroxy-5-methylsulfonylpentyl)phenyl]-4-oxoazetidin-2-yl]phenyl]propyl]propanedioic acid
• SMILES: CS(=O)(=O)CCC(O)CCc1ccc(N2C(=O)[C@H](CC[C@H](O)c3ccc(F)cc3)[C@H]2c2ccc(CCCC(C(=O)O)C(=O)O)cc2)cc1
• InChI: InChI=1S/C36H42FNO9S/c1-48(46,47)22-21-29(39)18-9-24-7-16-28(17-8-24)38-33(30(34(38)41)19-20-32(40)25-12-14-27(37)15-13-25)26-10-5-23(6-11-26)3-2-4-31(35(42)43)36(44)45/h5-8,10-17,29-33,39-40H,2-4,9,18-22H2,1H3,(H,42,43)(H,44,45)/t29?,30-,32+,33-/m1/s1
• InChIKey: KXOYKNMFOJAXOZ-HIAORGMKSA-N
• XLogP: 4.88
• TPSA: 169.51 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 18
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	683.80
LogP ≤ 5	4.88
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[3-[4-[(2S,3R)-3-[(3S)-3-(4-fluorophenyl)-3-hydroxypropyl]-1-[4-(3-hydroxy-5-methylsulfonylpentyl)phenyl]-4-oxoazetidin-2-yl]phenyl]propyl]propanedioic acid?

The IUPAC name of 2-[3-[4-[(2S,3R)-3-[(3S)-3-(4-fluorophenyl)-3-hydroxypropyl]-1-[4-(3-hydroxy-5-methylsulfonylpentyl)phenyl]-4-oxoazetidin-2-yl]phenyl]propyl]propanedioic acid (CID 46202332) is 2-[3-[4-[(2S,3R)-3-[(3S)-3-(4-fluorophenyl)-3-hydroxypropyl]-1-[4-(3-hydroxy-5-methylsulfonylpentyl)phenyl]-4-oxoazetidin-2-yl]phenyl]propyl]propanedioic acid.

What is the SMILES notation for 2-[3-[4-[(2S,3R)-3-[(3S)-3-(4-fluorophenyl)-3-hydroxypropyl]-1-[4-(3-hydroxy-5-methylsulfonylpentyl)phenyl]-4-oxoazetidin-2-yl]phenyl]propyl]propanedioic acid?

The canonical SMILES for 2-[3-[4-[(2S,3R)-3-[(3S)-3-(4-fluorophenyl)-3-hydroxypropyl]-1-[4-(3-hydroxy-5-methylsulfonylpentyl)phenyl]-4-oxoazetidin-2-yl]phenyl]propyl]propanedioic acid is CS(=O)(=O)CCC(O)CCc1ccc(N2C(=O)[C@H](CC[C@H](O)c3ccc(F)cc3)[C@H]2c2ccc(CCCC(C(=O)O)C(=O)O)cc2)cc1.

What is the InChIKey of 2-[3-[4-[(2S,3R)-3-[(3S)-3-(4-fluorophenyl)-3-hydroxypropyl]-1-[4-(3-hydroxy-5-methylsulfonylpentyl)phenyl]-4-oxoazetidin-2-yl]phenyl]propyl]propanedioic acid?

The InChIKey is KXOYKNMFOJAXOZ-HIAORGMKSA-N. The full InChI is InChI=1S/C36H42FNO9S/c1-48(46,47)22-21-29(39)18-9-24-7-16-28(17-8-24)38-33(30(34(38)41)19-20-32(40)25-12-14-27(37)15-13-25)26-10-5-23(6-11-26)3-2-4-31(35(42)43)36(44)45/h5-8,10-17,29-33,39-40H,2-4,9,18-22H2,1H3,(H,42,43)(H,44,45)/t29?,30-,32+,33-/m1/s1.

What are the key properties of 2-[3-[4-[(2S,3R)-3-[(3S)-3-(4-fluorophenyl)-3-hydroxypropyl]-1-[4-(3-hydroxy-5-methylsulfonylpentyl)phenyl]-4-oxoazetidin-2-yl]phenyl]propyl]propanedioic acid?

2-[3-[4-[(2S,3R)-3-[(3S)-3-(4-fluorophenyl)-3-hydroxypropyl]-1-[4-(3-hydroxy-5-methylsulfonylpentyl)phenyl]-4-oxoazetidin-2-yl]phenyl]propyl]propanedioic acid has a molecular weight of 683.80 g/mol, XLogP of 4.88, 18 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-[4-[(2S,3R)-3-[(3S)-3-(4-fluorophenyl)-3-hydroxypropyl]-1-[4-(3-hydroxy-5-methylsulfonylpentyl)phenyl]-4-oxoazetidin-2-yl]phenyl]propyl]propanedioic acid is sourced from PubChem (CID 46202332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).