[2-[4-[(2S,3R)-1-(4-fluorophenyl)-3-[(3S)-3-hydroxy-3-phenylpropyl]-4-oxoazetidin-2-yl]-3-hydroxyphenyl]phenyl]phosphonic acid

C30H27FNO6P — CID 69257767

About [2-[4-[(2S,3R)-1-(4-fluorophenyl)-3-[(3S)-3-hydroxy-3-phenylpropyl]-4-oxoazetidin-2-yl]-3-hydroxyphenyl]phenyl]phosphonic acid

[2-[4-[(2S,3R)-1-(4-fluorophenyl)-3-[(3S)-3-hydroxy-3-phenylpropyl]-4-oxoazetidin-2-yl]-3-hydroxyphenyl]phenyl]phosphonic acid (PubChem CID 69257767) has the molecular formula C30H27FNO6P and a molecular weight of 547.52 g/mol. Its IUPAC name is [2-[4-[(2S,3R)-1-(4-fluorophenyl)-3-[(3S)-3-hydroxy-3-phenylpropyl]-4-oxoazetidin-2-yl]-3-hydroxyphenyl]phenyl]phosphonic acid.

Molecular Properties

• Compound Name: [2-[4-[(2S,3R)-1-(4-fluorophenyl)-3-[(3S)-3-hydroxy-3-phenylpropyl]-4-oxoazetidin-2-yl]-3-hydroxyphenyl]phenyl]phosphonic acid
• PubChem CID: 69257767
• Molecular Formula: C30H27FNO6P
• Molecular Weight: 547.52 g/mol
• Exact Mass: 547.16
• IUPAC Name: [2-[4-[(2S,3R)-1-(4-fluorophenyl)-3-[(3S)-3-hydroxy-3-phenylpropyl]-4-oxoazetidin-2-yl]-3-hydroxyphenyl]phenyl]phosphonic acid
• SMILES: O=C1[C@H](CC[C@H](O)c2ccccc2)[C@@H](c2ccc(-c3ccccc3P(=O)(O)O)cc2O)N1c1ccc(F)cc1
• InChI: InChI=1S/C30H27FNO6P/c31-21-11-13-22(14-12-21)32-29(25(30(32)35)16-17-26(33)19-6-2-1-3-7-19)24-15-10-20(18-27(24)34)23-8-4-5-9-28(23)39(36,37)38/h1-15,18,25-26,29,33-34H,16-17H2,(H2,36,37,38)/t25-,26+,29-/m1/s1
• InChIKey: KXTDDDLZMCXPBR-UWPQIUOOSA-N
• XLogP: 5.22
• TPSA: 118.30 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	547.52
LogP ≤ 5	5.22
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [2-[4-[(2S,3R)-1-(4-fluorophenyl)-3-[(3S)-3-hydroxy-3-phenylpropyl]-4-oxoazetidin-2-yl]-3-hydroxyphenyl]phenyl]phosphonic acid?

The IUPAC name of [2-[4-[(2S,3R)-1-(4-fluorophenyl)-3-[(3S)-3-hydroxy-3-phenylpropyl]-4-oxoazetidin-2-yl]-3-hydroxyphenyl]phenyl]phosphonic acid (CID 69257767) is [2-[4-[(2S,3R)-1-(4-fluorophenyl)-3-[(3S)-3-hydroxy-3-phenylpropyl]-4-oxoazetidin-2-yl]-3-hydroxyphenyl]phenyl]phosphonic acid.

What is the SMILES notation for [2-[4-[(2S,3R)-1-(4-fluorophenyl)-3-[(3S)-3-hydroxy-3-phenylpropyl]-4-oxoazetidin-2-yl]-3-hydroxyphenyl]phenyl]phosphonic acid?

The canonical SMILES for [2-[4-[(2S,3R)-1-(4-fluorophenyl)-3-[(3S)-3-hydroxy-3-phenylpropyl]-4-oxoazetidin-2-yl]-3-hydroxyphenyl]phenyl]phosphonic acid is O=C1[C@H](CC[C@H](O)c2ccccc2)[C@@H](c2ccc(-c3ccccc3P(=O)(O)O)cc2O)N1c1ccc(F)cc1.

What is the InChIKey of [2-[4-[(2S,3R)-1-(4-fluorophenyl)-3-[(3S)-3-hydroxy-3-phenylpropyl]-4-oxoazetidin-2-yl]-3-hydroxyphenyl]phenyl]phosphonic acid?

The InChIKey is KXTDDDLZMCXPBR-UWPQIUOOSA-N. The full InChI is InChI=1S/C30H27FNO6P/c31-21-11-13-22(14-12-21)32-29(25(30(32)35)16-17-26(33)19-6-2-1-3-7-19)24-15-10-20(18-27(24)34)23-8-4-5-9-28(23)39(36,37)38/h1-15,18,25-26,29,33-34H,16-17H2,(H2,36,37,38)/t25-,26+,29-/m1/s1.

What are the key properties of [2-[4-[(2S,3R)-1-(4-fluorophenyl)-3-[(3S)-3-hydroxy-3-phenylpropyl]-4-oxoazetidin-2-yl]-3-hydroxyphenyl]phenyl]phosphonic acid?

[2-[4-[(2S,3R)-1-(4-fluorophenyl)-3-[(3S)-3-hydroxy-3-phenylpropyl]-4-oxoazetidin-2-yl]-3-hydroxyphenyl]phenyl]phosphonic acid has a molecular weight of 547.52 g/mol, XLogP of 5.22, 8 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for [2-[4-[(2S,3R)-1-(4-fluorophenyl)-3-[(3S)-3-hydroxy-3-phenylpropyl]-4-oxoazetidin-2-yl]-3-hydroxyphenyl]phenyl]phosphonic acid is sourced from PubChem (CID 69257767), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).