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

C38H46FNO8S — CID 46202662

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

2-[3-[4-[(2S,3R)-3-[(3S)-3-(4-fluorophenyl)-3-hydroxypropyl]-1-[4-(3-methyl-5-methylsulfonylhexyl)phenyl]-4-oxoazetidin-2-yl]phenyl]propyl]propanedioic acid (PubChem CID 46202662) has the molecular formula C38H46FNO8S and a molecular weight of 695.85 g/mol. Its IUPAC name is 2-[3-[4-[(2S,3R)-3-[(3S)-3-(4-fluorophenyl)-3-hydroxypropyl]-1-[4-(3-methyl-5-methylsulfonylhexyl)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-methyl-5-methylsulfonylhexyl)phenyl]-4-oxoazetidin-2-yl]phenyl]propyl]propanedioic acid
• PubChem CID: 46202662
• Molecular Formula: C38H46FNO8S
• Molecular Weight: 695.85 g/mol
• Exact Mass: 695.29
• IUPAC Name: 2-[3-[4-[(2S,3R)-3-[(3S)-3-(4-fluorophenyl)-3-hydroxypropyl]-1-[4-(3-methyl-5-methylsulfonylhexyl)phenyl]-4-oxoazetidin-2-yl]phenyl]propyl]propanedioic acid
• SMILES: CC(CCc1ccc(N2C(=O)[C@H](CC[C@H](O)c3ccc(F)cc3)[C@H]2c2ccc(CCCC(C(=O)O)C(=O)O)cc2)cc1)CC(C)S(C)(=O)=O
• InChI: InChI=1S/C38H46FNO8S/c1-24(23-25(2)49(3,47)48)7-8-27-11-19-31(20-12-27)40-35(32(36(40)42)21-22-34(41)28-15-17-30(39)18-16-28)29-13-9-26(10-14-29)5-4-6-33(37(43)44)38(45)46/h9-20,24-25,32-35,41H,4-8,21-23H2,1-3H3,(H,43,44)(H,45,46)/t24?,25?,32-,34+,35-/m1/s1
• InChIKey: FEHOAJMRPDPHHK-QAMZPPAHSA-N
• XLogP: 6.54
• TPSA: 149.28 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 18
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	695.85
LogP ≤ 5	6.54
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

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-methyl-5-methylsulfonylhexyl)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-methyl-5-methylsulfonylhexyl)phenyl]-4-oxoazetidin-2-yl]phenyl]propyl]propanedioic acid (CID 46202662) is 2-[3-[4-[(2S,3R)-3-[(3S)-3-(4-fluorophenyl)-3-hydroxypropyl]-1-[4-(3-methyl-5-methylsulfonylhexyl)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-methyl-5-methylsulfonylhexyl)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-methyl-5-methylsulfonylhexyl)phenyl]-4-oxoazetidin-2-yl]phenyl]propyl]propanedioic acid is CC(CCc1ccc(N2C(=O)[C@H](CC[C@H](O)c3ccc(F)cc3)[C@H]2c2ccc(CCCC(C(=O)O)C(=O)O)cc2)cc1)CC(C)S(C)(=O)=O.

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

The InChIKey is FEHOAJMRPDPHHK-QAMZPPAHSA-N. The full InChI is InChI=1S/C38H46FNO8S/c1-24(23-25(2)49(3,47)48)7-8-27-11-19-31(20-12-27)40-35(32(36(40)42)21-22-34(41)28-15-17-30(39)18-16-28)29-13-9-26(10-14-29)5-4-6-33(37(43)44)38(45)46/h9-20,24-25,32-35,41H,4-8,21-23H2,1-3H3,(H,43,44)(H,45,46)/t24?,25?,32-,34+,35-/m1/s1.

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

2-[3-[4-[(2S,3R)-3-[(3S)-3-(4-fluorophenyl)-3-hydroxypropyl]-1-[4-(3-methyl-5-methylsulfonylhexyl)phenyl]-4-oxoazetidin-2-yl]phenyl]propyl]propanedioic acid has a molecular weight of 695.85 g/mol, XLogP of 6.54, 18 rotatable bonds, 3 hydrogen bond donors, and 6 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-methyl-5-methylsulfonylhexyl)phenyl]-4-oxoazetidin-2-yl]phenyl]propyl]propanedioic acid is sourced from PubChem (CID 46202662), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).