[(1R,2S)-1-(2-fluoro-4-methylphenyl)-1-phenoxypropan-2-yl] (2S)-2-[[3-(acetyloxymethoxy)-4-methoxypyridine-2-carbonyl]amino]propanoate

C29H31FN2O8 — CID 121462157

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

[(1R,2S)-1-(2-fluoro-4-methylphenyl)-1-phenoxypropan-2-yl] (2S)-2-[[3-(acetyloxymethoxy)-4-methoxypyridine-2-carbonyl]amino]propanoate (PubChem CID 121462157) has the molecular formula C29H31FN2O8 and a molecular weight of 554.57 g/mol. Its IUPAC name is [(1R,2S)-1-(2-fluoro-4-methylphenyl)-1-phenoxypropan-2-yl] (2S)-2-[[3-(acetyloxymethoxy)-4-methoxypyridine-2-carbonyl]amino]propanoate.

Molecular Properties

• Compound Name: [(1R,2S)-1-(2-fluoro-4-methylphenyl)-1-phenoxypropan-2-yl] (2S)-2-[[3-(acetyloxymethoxy)-4-methoxypyridine-2-carbonyl]amino]propanoate
• PubChem CID: 121462157
• Molecular Formula: C29H31FN2O8
• Molecular Weight: 554.57 g/mol
• Exact Mass: 554.21
• IUPAC Name: [(1R,2S)-1-(2-fluoro-4-methylphenyl)-1-phenoxypropan-2-yl] (2S)-2-[[3-(acetyloxymethoxy)-4-methoxypyridine-2-carbonyl]amino]propanoate
• SMILES: COc1ccnc(C(=O)N[C@@H](C)C(=O)O[C@@H](C)[C@H](Oc2ccccc2)c2ccc(C)cc2F)c1OCOC(C)=O
• InChI: InChI=1S/C29H31FN2O8/c1-17-11-12-22(23(30)15-17)26(40-21-9-7-6-8-10-21)19(3)39-29(35)18(2)32-28(34)25-27(38-16-37-20(4)33)24(36-5)13-14-31-25/h6-15,18-19,26H,16H2,1-5H3,(H,32,34)/t18-,19-,26-/m0/s1
• InChIKey: OTLRZBNFOCXRQK-DGUDUIIESA-N
• XLogP: 4.31
• TPSA: 122.28 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 12
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	554.57
LogP ≤ 5	4.31
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of [(1R,2S)-1-(2-fluoro-4-methylphenyl)-1-phenoxypropan-2-yl] (2S)-2-[[3-(acetyloxymethoxy)-4-methoxypyridine-2-carbonyl]amino]propanoate (CID 121462157) is [(1R,2S)-1-(2-fluoro-4-methylphenyl)-1-phenoxypropan-2-yl] (2S)-2-[[3-(acetyloxymethoxy)-4-methoxypyridine-2-carbonyl]amino]propanoate.

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

The canonical SMILES for [(1R,2S)-1-(2-fluoro-4-methylphenyl)-1-phenoxypropan-2-yl] (2S)-2-[[3-(acetyloxymethoxy)-4-methoxypyridine-2-carbonyl]amino]propanoate is COc1ccnc(C(=O)N[C@@H](C)C(=O)O[C@@H](C)[C@H](Oc2ccccc2)c2ccc(C)cc2F)c1OCOC(C)=O.

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

The InChIKey is OTLRZBNFOCXRQK-DGUDUIIESA-N. The full InChI is InChI=1S/C29H31FN2O8/c1-17-11-12-22(23(30)15-17)26(40-21-9-7-6-8-10-21)19(3)39-29(35)18(2)32-28(34)25-27(38-16-37-20(4)33)24(36-5)13-14-31-25/h6-15,18-19,26H,16H2,1-5H3,(H,32,34)/t18-,19-,26-/m0/s1.

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

[(1R,2S)-1-(2-fluoro-4-methylphenyl)-1-phenoxypropan-2-yl] (2S)-2-[[3-(acetyloxymethoxy)-4-methoxypyridine-2-carbonyl]amino]propanoate has a molecular weight of 554.57 g/mol, XLogP of 4.31, 12 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [(1R,2S)-1-(2-fluoro-4-methylphenyl)-1-phenoxypropan-2-yl] (2S)-2-[[3-(acetyloxymethoxy)-4-methoxypyridine-2-carbonyl]amino]propanoate is sourced from PubChem (CID 121462157), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).