[(1S,2S)-1-(2,4-difluorophenyl)-1-(4-fluoro-2-methoxyphenyl)propan-2-yl] (2S)-2-[(3-acetyloxy-4-methoxypyridine-2-carbonyl)amino]propanoate

C28H27F3N2O7 — CID 121463752

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

[(1S,2S)-1-(2,4-difluorophenyl)-1-(4-fluoro-2-methoxyphenyl)propan-2-yl] (2S)-2-[(3-acetyloxy-4-methoxypyridine-2-carbonyl)amino]propanoate (PubChem CID 121463752) has the molecular formula C28H27F3N2O7 and a molecular weight of 560.53 g/mol. Its IUPAC name is [(1S,2S)-1-(2,4-difluorophenyl)-1-(4-fluoro-2-methoxyphenyl)propan-2-yl] (2S)-2-[(3-acetyloxy-4-methoxypyridine-2-carbonyl)amino]propanoate.

Molecular Properties

• Compound Name: [(1S,2S)-1-(2,4-difluorophenyl)-1-(4-fluoro-2-methoxyphenyl)propan-2-yl] (2S)-2-[(3-acetyloxy-4-methoxypyridine-2-carbonyl)amino]propanoate
• PubChem CID: 121463752
• Molecular Formula: C28H27F3N2O7
• Molecular Weight: 560.53 g/mol
• Exact Mass: 560.18
• IUPAC Name: [(1S,2S)-1-(2,4-difluorophenyl)-1-(4-fluoro-2-methoxyphenyl)propan-2-yl] (2S)-2-[(3-acetyloxy-4-methoxypyridine-2-carbonyl)amino]propanoate
• SMILES: COc1cc(F)ccc1[C@@H](c1ccc(F)cc1F)[C@H](C)OC(=O)[C@H](C)NC(=O)c1nccc(OC)c1OC(C)=O
• InChI: InChI=1S/C28H27F3N2O7/c1-14(33-27(35)25-26(40-16(3)34)22(37-4)10-11-32-25)28(36)39-15(2)24(19-8-6-17(29)12-21(19)31)20-9-7-18(30)13-23(20)38-5/h6-15,24H,1-5H3,(H,33,35)/t14-,15-,24+/m0/s1
• InChIKey: RXXZIMDRAISPKA-ZEUIUJOJSA-N
• XLogP: 4.32
• TPSA: 113.05 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	560.53
LogP ≤ 5	4.32
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of [(1S,2S)-1-(2,4-difluorophenyl)-1-(4-fluoro-2-methoxyphenyl)propan-2-yl] (2S)-2-[(3-acetyloxy-4-methoxypyridine-2-carbonyl)amino]propanoate (CID 121463752) is [(1S,2S)-1-(2,4-difluorophenyl)-1-(4-fluoro-2-methoxyphenyl)propan-2-yl] (2S)-2-[(3-acetyloxy-4-methoxypyridine-2-carbonyl)amino]propanoate.

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

The canonical SMILES for [(1S,2S)-1-(2,4-difluorophenyl)-1-(4-fluoro-2-methoxyphenyl)propan-2-yl] (2S)-2-[(3-acetyloxy-4-methoxypyridine-2-carbonyl)amino]propanoate is COc1cc(F)ccc1[C@@H](c1ccc(F)cc1F)[C@H](C)OC(=O)[C@H](C)NC(=O)c1nccc(OC)c1OC(C)=O.

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

The InChIKey is RXXZIMDRAISPKA-ZEUIUJOJSA-N. The full InChI is InChI=1S/C28H27F3N2O7/c1-14(33-27(35)25-26(40-16(3)34)22(37-4)10-11-32-25)28(36)39-15(2)24(19-8-6-17(29)12-21(19)31)20-9-7-18(30)13-23(20)38-5/h6-15,24H,1-5H3,(H,33,35)/t14-,15-,24+/m0/s1.

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

[(1S,2S)-1-(2,4-difluorophenyl)-1-(4-fluoro-2-methoxyphenyl)propan-2-yl] (2S)-2-[(3-acetyloxy-4-methoxypyridine-2-carbonyl)amino]propanoate has a molecular weight of 560.53 g/mol, XLogP of 4.32, 10 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [(1S,2S)-1-(2,4-difluorophenyl)-1-(4-fluoro-2-methoxyphenyl)propan-2-yl] (2S)-2-[(3-acetyloxy-4-methoxypyridine-2-carbonyl)amino]propanoate is sourced from PubChem (CID 121463752), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).