[(1R,2S)-1-(3-fluorophenoxy)-1-(3-phenylphenyl)propan-2-yl] (2S)-2-[[3-(acetyloxymethoxy)-4-methoxypyridine-2-carbonyl]amino]propanoate

C34H33FN2O8 — CID 121462199

About [(1R,2S)-1-(3-fluorophenoxy)-1-(3-phenylphenyl)propan-2-yl] (2S)-2-[[3-(acetyloxymethoxy)-4-methoxypyridine-2-carbonyl]amino]propanoate

[(1R,2S)-1-(3-fluorophenoxy)-1-(3-phenylphenyl)propan-2-yl] (2S)-2-[[3-(acetyloxymethoxy)-4-methoxypyridine-2-carbonyl]amino]propanoate (PubChem CID 121462199) has the molecular formula C34H33FN2O8 and a molecular weight of 616.64 g/mol. Its IUPAC name is [(1R,2S)-1-(3-fluorophenoxy)-1-(3-phenylphenyl)propan-2-yl] (2S)-2-[[3-(acetyloxymethoxy)-4-methoxypyridine-2-carbonyl]amino]propanoate.

Molecular Properties

• Compound Name: [(1R,2S)-1-(3-fluorophenoxy)-1-(3-phenylphenyl)propan-2-yl] (2S)-2-[[3-(acetyloxymethoxy)-4-methoxypyridine-2-carbonyl]amino]propanoate
• PubChem CID: 121462199
• Molecular Formula: C34H33FN2O8
• Molecular Weight: 616.64 g/mol
• Exact Mass: 616.22
• IUPAC Name: [(1R,2S)-1-(3-fluorophenoxy)-1-(3-phenylphenyl)propan-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](Oc2cccc(F)c2)c2cccc(-c3ccccc3)c2)c1OCOC(C)=O
• InChI: InChI=1S/C34H33FN2O8/c1-21(37-33(39)30-32(43-20-42-23(3)38)29(41-4)16-17-36-30)34(40)44-22(2)31(45-28-15-9-14-27(35)19-28)26-13-8-12-25(18-26)24-10-6-5-7-11-24/h5-19,21-22,31H,20H2,1-4H3,(H,37,39)/t21-,22-,31-/m0/s1
• InChIKey: JHSRLKIIXZPNJU-CYYCZYJVSA-N
• XLogP: 5.67
• TPSA: 122.28 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 13
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	616.64
LogP ≤ 5	5.67
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-(3-fluorophenoxy)-1-(3-phenylphenyl)propan-2-yl] (2S)-2-[[3-(acetyloxymethoxy)-4-methoxypyridine-2-carbonyl]amino]propanoate?

The IUPAC name of [(1R,2S)-1-(3-fluorophenoxy)-1-(3-phenylphenyl)propan-2-yl] (2S)-2-[[3-(acetyloxymethoxy)-4-methoxypyridine-2-carbonyl]amino]propanoate (CID 121462199) is [(1R,2S)-1-(3-fluorophenoxy)-1-(3-phenylphenyl)propan-2-yl] (2S)-2-[[3-(acetyloxymethoxy)-4-methoxypyridine-2-carbonyl]amino]propanoate.

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

The canonical SMILES for [(1R,2S)-1-(3-fluorophenoxy)-1-(3-phenylphenyl)propan-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](Oc2cccc(F)c2)c2cccc(-c3ccccc3)c2)c1OCOC(C)=O.

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

The InChIKey is JHSRLKIIXZPNJU-CYYCZYJVSA-N. The full InChI is InChI=1S/C34H33FN2O8/c1-21(37-33(39)30-32(43-20-42-23(3)38)29(41-4)16-17-36-30)34(40)44-22(2)31(45-28-15-9-14-27(35)19-28)26-13-8-12-25(18-26)24-10-6-5-7-11-24/h5-19,21-22,31H,20H2,1-4H3,(H,37,39)/t21-,22-,31-/m0/s1.

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

[(1R,2S)-1-(3-fluorophenoxy)-1-(3-phenylphenyl)propan-2-yl] (2S)-2-[[3-(acetyloxymethoxy)-4-methoxypyridine-2-carbonyl]amino]propanoate has a molecular weight of 616.64 g/mol, XLogP of 5.67, 13 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [(1R,2S)-1-(3-fluorophenoxy)-1-(3-phenylphenyl)propan-2-yl] (2S)-2-[[3-(acetyloxymethoxy)-4-methoxypyridine-2-carbonyl]amino]propanoate is sourced from PubChem (CID 121462199), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).