[(1R,2S)-1-(4-fluoro-2-methoxyphenyl)-1-(4-fluoro-2-methylphenyl)propan-2-yl] (2S)-2-[(3-hydroxy-4-methoxypyridine-2-carbonyl)amino]propanoate

C27H28F2N2O6 — CID 137426465

About [(1R,2S)-1-(4-fluoro-2-methoxyphenyl)-1-(4-fluoro-2-methylphenyl)propan-2-yl] (2S)-2-[(3-hydroxy-4-methoxypyridine-2-carbonyl)amino]propanoate

[(1R,2S)-1-(4-fluoro-2-methoxyphenyl)-1-(4-fluoro-2-methylphenyl)propan-2-yl] (2S)-2-[(3-hydroxy-4-methoxypyridine-2-carbonyl)amino]propanoate (PubChem CID 137426465) has the molecular formula C27H28F2N2O6 and a molecular weight of 514.53 g/mol. Its IUPAC name is [(1R,2S)-1-(4-fluoro-2-methoxyphenyl)-1-(4-fluoro-2-methylphenyl)propan-2-yl] (2S)-2-[(3-hydroxy-4-methoxypyridine-2-carbonyl)amino]propanoate.

Molecular Properties

• Compound Name: [(1R,2S)-1-(4-fluoro-2-methoxyphenyl)-1-(4-fluoro-2-methylphenyl)propan-2-yl] (2S)-2-[(3-hydroxy-4-methoxypyridine-2-carbonyl)amino]propanoate
• PubChem CID: 137426465
• Molecular Formula: C27H28F2N2O6
• Molecular Weight: 514.53 g/mol
• Exact Mass: 514.19
• IUPAC Name: [(1R,2S)-1-(4-fluoro-2-methoxyphenyl)-1-(4-fluoro-2-methylphenyl)propan-2-yl] (2S)-2-[(3-hydroxy-4-methoxypyridine-2-carbonyl)amino]propanoate
• SMILES: COc1cc(F)ccc1[C@@H](c1ccc(F)cc1C)[C@H](C)OC(=O)[C@H](C)NC(=O)c1nccc(OC)c1O
• InChI: InChI=1S/C27H28F2N2O6/c1-14-12-17(28)6-8-19(14)23(20-9-7-18(29)13-22(20)36-5)16(3)37-27(34)15(2)31-26(33)24-25(32)21(35-4)10-11-30-24/h6-13,15-16,23,32H,1-5H3,(H,31,33)/t15-,16-,23+/m0/s1
• InChIKey: WFUPYNOOZPRFFB-PBPSECFOSA-N
• XLogP: 4.27
• TPSA: 106.98 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	514.53
LogP ≤ 5	4.27
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of [(1R,2S)-1-(4-fluoro-2-methoxyphenyl)-1-(4-fluoro-2-methylphenyl)propan-2-yl] (2S)-2-[(3-hydroxy-4-methoxypyridine-2-carbonyl)amino]propanoate (CID 137426465) is [(1R,2S)-1-(4-fluoro-2-methoxyphenyl)-1-(4-fluoro-2-methylphenyl)propan-2-yl] (2S)-2-[(3-hydroxy-4-methoxypyridine-2-carbonyl)amino]propanoate.

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

The canonical SMILES for [(1R,2S)-1-(4-fluoro-2-methoxyphenyl)-1-(4-fluoro-2-methylphenyl)propan-2-yl] (2S)-2-[(3-hydroxy-4-methoxypyridine-2-carbonyl)amino]propanoate is COc1cc(F)ccc1[C@@H](c1ccc(F)cc1C)[C@H](C)OC(=O)[C@H](C)NC(=O)c1nccc(OC)c1O.

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

The InChIKey is WFUPYNOOZPRFFB-PBPSECFOSA-N. The full InChI is InChI=1S/C27H28F2N2O6/c1-14-12-17(28)6-8-19(14)23(20-9-7-18(29)13-22(20)36-5)16(3)37-27(34)15(2)31-26(33)24-25(32)21(35-4)10-11-30-24/h6-13,15-16,23,32H,1-5H3,(H,31,33)/t15-,16-,23+/m0/s1.

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

[(1R,2S)-1-(4-fluoro-2-methoxyphenyl)-1-(4-fluoro-2-methylphenyl)propan-2-yl] (2S)-2-[(3-hydroxy-4-methoxypyridine-2-carbonyl)amino]propanoate has a molecular weight of 514.53 g/mol, XLogP of 4.27, 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-fluoro-2-methylphenyl)propan-2-yl] (2S)-2-[(3-hydroxy-4-methoxypyridine-2-carbonyl)amino]propanoate is sourced from PubChem (CID 137426465), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).