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

C28H29FN2O8 — CID 121462043

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

[(1R,2S)-1-(3-fluorophenoxy)-1-phenylpropan-2-yl] (2S)-2-[[3-(acetyloxymethoxy)-4-methoxypyridine-2-carbonyl]amino]propanoate (PubChem CID 121462043) has the molecular formula C28H29FN2O8 and a molecular weight of 540.54 g/mol. Its IUPAC name is [(1R,2S)-1-(3-fluorophenoxy)-1-phenylpropan-2-yl] (2S)-2-[[3-(acetyloxymethoxy)-4-methoxypyridine-2-carbonyl]amino]propanoate.

Molecular Properties

• Compound Name: [(1R,2S)-1-(3-fluorophenoxy)-1-phenylpropan-2-yl] (2S)-2-[[3-(acetyloxymethoxy)-4-methoxypyridine-2-carbonyl]amino]propanoate
• PubChem CID: 121462043
• Molecular Formula: C28H29FN2O8
• Molecular Weight: 540.54 g/mol
• Exact Mass: 540.19
• IUPAC Name: [(1R,2S)-1-(3-fluorophenoxy)-1-phenylpropan-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)c2ccccc2)c1OCOC(C)=O
• InChI: InChI=1S/C28H29FN2O8/c1-17(31-27(33)24-26(37-16-36-19(3)32)23(35-4)13-14-30-24)28(34)38-18(2)25(20-9-6-5-7-10-20)39-22-12-8-11-21(29)15-22/h5-15,17-18,25H,16H2,1-4H3,(H,31,33)/t17-,18-,25-/m0/s1
• InChIKey: NWZDULXYNFXZDL-RPPIVITFSA-N
• XLogP: 4.00
• TPSA: 122.28 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 12
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	540.54
LogP ≤ 5	4.00
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-phenylpropan-2-yl] (2S)-2-[[3-(acetyloxymethoxy)-4-methoxypyridine-2-carbonyl]amino]propanoate?

The IUPAC name of [(1R,2S)-1-(3-fluorophenoxy)-1-phenylpropan-2-yl] (2S)-2-[[3-(acetyloxymethoxy)-4-methoxypyridine-2-carbonyl]amino]propanoate (CID 121462043) is [(1R,2S)-1-(3-fluorophenoxy)-1-phenylpropan-2-yl] (2S)-2-[[3-(acetyloxymethoxy)-4-methoxypyridine-2-carbonyl]amino]propanoate.

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

The canonical SMILES for [(1R,2S)-1-(3-fluorophenoxy)-1-phenylpropan-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)c2ccccc2)c1OCOC(C)=O.

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

The InChIKey is NWZDULXYNFXZDL-RPPIVITFSA-N. The full InChI is InChI=1S/C28H29FN2O8/c1-17(31-27(33)24-26(37-16-36-19(3)32)23(35-4)13-14-30-24)28(34)38-18(2)25(20-9-6-5-7-10-20)39-22-12-8-11-21(29)15-22/h5-15,17-18,25H,16H2,1-4H3,(H,31,33)/t17-,18-,25-/m0/s1.

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

[(1R,2S)-1-(3-fluorophenoxy)-1-phenylpropan-2-yl] (2S)-2-[[3-(acetyloxymethoxy)-4-methoxypyridine-2-carbonyl]amino]propanoate has a molecular weight of 540.54 g/mol, XLogP of 4.00, 12 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-phenylpropan-2-yl] (2S)-2-[[3-(acetyloxymethoxy)-4-methoxypyridine-2-carbonyl]amino]propanoate is sourced from PubChem (CID 121462043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).