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

C35H38FNO9S — CID 143996825

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

2-[3-[4-[(2S,3R)-3-[3-(4-fluorophenyl)-3-oxopropyl]-1-[4-(3-hydroxy-4-methylsulfonylbutyl)phenyl]-4-oxoazetidin-2-yl]phenyl]propyl]propanedioic acid (PubChem CID 143996825) has the molecular formula C35H38FNO9S and a molecular weight of 667.75 g/mol. Its IUPAC name is 2-[3-[4-[(2S,3R)-3-[3-(4-fluorophenyl)-3-oxopropyl]-1-[4-(3-hydroxy-4-methylsulfonylbutyl)phenyl]-4-oxoazetidin-2-yl]phenyl]propyl]propanedioic acid.

Molecular Properties

• Compound Name: 2-[3-[4-[(2S,3R)-3-[3-(4-fluorophenyl)-3-oxopropyl]-1-[4-(3-hydroxy-4-methylsulfonylbutyl)phenyl]-4-oxoazetidin-2-yl]phenyl]propyl]propanedioic acid
• PubChem CID: 143996825
• Molecular Formula: C35H38FNO9S
• Molecular Weight: 667.75 g/mol
• Exact Mass: 667.23
• IUPAC Name: 2-[3-[4-[(2S,3R)-3-[3-(4-fluorophenyl)-3-oxopropyl]-1-[4-(3-hydroxy-4-methylsulfonylbutyl)phenyl]-4-oxoazetidin-2-yl]phenyl]propyl]propanedioic acid
• SMILES: CS(=O)(=O)CC(O)CCc1ccc(N2C(=O)[C@H](CCC(=O)c3ccc(F)cc3)[C@H]2c2ccc(CCCC(C(=O)O)C(=O)O)cc2)cc1
• InChI: InChI=1S/C35H38FNO9S/c1-47(45,46)21-28(38)18-9-23-7-16-27(17-8-23)37-32(29(33(37)40)19-20-31(39)24-12-14-26(36)15-13-24)25-10-5-22(6-11-25)3-2-4-30(34(41)42)35(43)44/h5-8,10-17,28-30,32,38H,2-4,9,18-21H2,1H3,(H,41,42)(H,43,44)/t28?,29-,32-/m1/s1
• InChIKey: BALLZOKUCRHKBF-FPJIYODLSA-N
• XLogP: 4.64
• TPSA: 166.35 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 17
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	667.75
LogP ≤ 5	4.64
H-Bond Donors ≤ 5	3
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-[3-(4-fluorophenyl)-3-oxopropyl]-1-[4-(3-hydroxy-4-methylsulfonylbutyl)phenyl]-4-oxoazetidin-2-yl]phenyl]propyl]propanedioic acid?

The IUPAC name of 2-[3-[4-[(2S,3R)-3-[3-(4-fluorophenyl)-3-oxopropyl]-1-[4-(3-hydroxy-4-methylsulfonylbutyl)phenyl]-4-oxoazetidin-2-yl]phenyl]propyl]propanedioic acid (CID 143996825) is 2-[3-[4-[(2S,3R)-3-[3-(4-fluorophenyl)-3-oxopropyl]-1-[4-(3-hydroxy-4-methylsulfonylbutyl)phenyl]-4-oxoazetidin-2-yl]phenyl]propyl]propanedioic acid.

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

The canonical SMILES for 2-[3-[4-[(2S,3R)-3-[3-(4-fluorophenyl)-3-oxopropyl]-1-[4-(3-hydroxy-4-methylsulfonylbutyl)phenyl]-4-oxoazetidin-2-yl]phenyl]propyl]propanedioic acid is CS(=O)(=O)CC(O)CCc1ccc(N2C(=O)[C@H](CCC(=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-[3-(4-fluorophenyl)-3-oxopropyl]-1-[4-(3-hydroxy-4-methylsulfonylbutyl)phenyl]-4-oxoazetidin-2-yl]phenyl]propyl]propanedioic acid?

The InChIKey is BALLZOKUCRHKBF-FPJIYODLSA-N. The full InChI is InChI=1S/C35H38FNO9S/c1-47(45,46)21-28(38)18-9-23-7-16-27(17-8-23)37-32(29(33(37)40)19-20-31(39)24-12-14-26(36)15-13-24)25-10-5-22(6-11-25)3-2-4-30(34(41)42)35(43)44/h5-8,10-17,28-30,32,38H,2-4,9,18-21H2,1H3,(H,41,42)(H,43,44)/t28?,29-,32-/m1/s1.

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

2-[3-[4-[(2S,3R)-3-[3-(4-fluorophenyl)-3-oxopropyl]-1-[4-(3-hydroxy-4-methylsulfonylbutyl)phenyl]-4-oxoazetidin-2-yl]phenyl]propyl]propanedioic acid has a molecular weight of 667.75 g/mol, XLogP of 4.64, 17 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-[4-[(2S,3R)-3-[3-(4-fluorophenyl)-3-oxopropyl]-1-[4-(3-hydroxy-4-methylsulfonylbutyl)phenyl]-4-oxoazetidin-2-yl]phenyl]propyl]propanedioic acid is sourced from PubChem (CID 143996825), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).