[(1R,2S)-1-(4-fluoro-2-methoxyphenyl)-1-(4-fluorophenyl)propan-2-yl] (2S)-2-[(3-hydroxy-4-methoxy-1-oxidopyridin-1-ium-2-carbonyl)amino]propanoate

C26H26F2N2O7 — CID 134294453

About [(1R,2S)-1-(4-fluoro-2-methoxyphenyl)-1-(4-fluorophenyl)propan-2-yl] (2S)-2-[(3-hydroxy-4-methoxy-1-oxidopyridin-1-ium-2-carbonyl)amino]propanoate

[(1R,2S)-1-(4-fluoro-2-methoxyphenyl)-1-(4-fluorophenyl)propan-2-yl] (2S)-2-[(3-hydroxy-4-methoxy-1-oxidopyridin-1-ium-2-carbonyl)amino]propanoate (PubChem CID 134294453) has the molecular formula C26H26F2N2O7 and a molecular weight of 516.50 g/mol. Its IUPAC name is [(1R,2S)-1-(4-fluoro-2-methoxyphenyl)-1-(4-fluorophenyl)propan-2-yl] (2S)-2-[(3-hydroxy-4-methoxy-1-oxidopyridin-1-ium-2-carbonyl)amino]propanoate.

Molecular Properties

• Compound Name: [(1R,2S)-1-(4-fluoro-2-methoxyphenyl)-1-(4-fluorophenyl)propan-2-yl] (2S)-2-[(3-hydroxy-4-methoxy-1-oxidopyridin-1-ium-2-carbonyl)amino]propanoate
• PubChem CID: 134294453
• Molecular Formula: C26H26F2N2O7
• Molecular Weight: 516.50 g/mol
• Exact Mass: 516.17
• IUPAC Name: [(1R,2S)-1-(4-fluoro-2-methoxyphenyl)-1-(4-fluorophenyl)propan-2-yl] (2S)-2-[(3-hydroxy-4-methoxy-1-oxidopyridin-1-ium-2-carbonyl)amino]propanoate
• SMILES: COc1cc(F)ccc1C(c1ccc(F)cc1)[C@H](C)OC(=O)[C@H](C)NC(=O)c1c(O)c(OC)cc[n+]1[O-]
• InChI: InChI=1S/C26H26F2N2O7/c1-14(29-25(32)23-24(31)20(35-3)11-12-30(23)34)26(33)37-15(2)22(16-5-7-17(27)8-6-16)19-10-9-18(28)13-21(19)36-4/h5-15,22,31H,1-4H3,(H,29,32)/t14-,15-,22?/m0/s1
• InChIKey: XONQEGGDYYFQBY-OREHTWHSSA-N
• XLogP: 3.20
• TPSA: 121.03 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	516.50
LogP ≤ 5	3.20
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'N_oxide', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(1R,2S)-1-(4-fluoro-2-methoxyphenyl)-1-(4-fluorophenyl)propan-2-yl] (2S)-2-[(3-hydroxy-4-methoxy-1-oxidopyridin-1-ium-2-carbonyl)amino]propanoate?

The IUPAC name of [(1R,2S)-1-(4-fluoro-2-methoxyphenyl)-1-(4-fluorophenyl)propan-2-yl] (2S)-2-[(3-hydroxy-4-methoxy-1-oxidopyridin-1-ium-2-carbonyl)amino]propanoate (CID 134294453) is [(1R,2S)-1-(4-fluoro-2-methoxyphenyl)-1-(4-fluorophenyl)propan-2-yl] (2S)-2-[(3-hydroxy-4-methoxy-1-oxidopyridin-1-ium-2-carbonyl)amino]propanoate.

What is the SMILES notation for [(1R,2S)-1-(4-fluoro-2-methoxyphenyl)-1-(4-fluorophenyl)propan-2-yl] (2S)-2-[(3-hydroxy-4-methoxy-1-oxidopyridin-1-ium-2-carbonyl)amino]propanoate?

The canonical SMILES for [(1R,2S)-1-(4-fluoro-2-methoxyphenyl)-1-(4-fluorophenyl)propan-2-yl] (2S)-2-[(3-hydroxy-4-methoxy-1-oxidopyridin-1-ium-2-carbonyl)amino]propanoate is COc1cc(F)ccc1C(c1ccc(F)cc1)[C@H](C)OC(=O)[C@H](C)NC(=O)c1c(O)c(OC)cc[n+]1[O-].

What is the InChIKey of [(1R,2S)-1-(4-fluoro-2-methoxyphenyl)-1-(4-fluorophenyl)propan-2-yl] (2S)-2-[(3-hydroxy-4-methoxy-1-oxidopyridin-1-ium-2-carbonyl)amino]propanoate?

The InChIKey is XONQEGGDYYFQBY-OREHTWHSSA-N. The full InChI is InChI=1S/C26H26F2N2O7/c1-14(29-25(32)23-24(31)20(35-3)11-12-30(23)34)26(33)37-15(2)22(16-5-7-17(27)8-6-16)19-10-9-18(28)13-21(19)36-4/h5-15,22,31H,1-4H3,(H,29,32)/t14-,15-,22?/m0/s1.

What are the key properties of [(1R,2S)-1-(4-fluoro-2-methoxyphenyl)-1-(4-fluorophenyl)propan-2-yl] (2S)-2-[(3-hydroxy-4-methoxy-1-oxidopyridin-1-ium-2-carbonyl)amino]propanoate?

[(1R,2S)-1-(4-fluoro-2-methoxyphenyl)-1-(4-fluorophenyl)propan-2-yl] (2S)-2-[(3-hydroxy-4-methoxy-1-oxidopyridin-1-ium-2-carbonyl)amino]propanoate has a molecular weight of 516.50 g/mol, XLogP of 3.20, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [(1R,2S)-1-(4-fluoro-2-methoxyphenyl)-1-(4-fluorophenyl)propan-2-yl] (2S)-2-[(3-hydroxy-4-methoxy-1-oxidopyridin-1-ium-2-carbonyl)amino]propanoate is sourced from PubChem (CID 134294453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).