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

C28H28F2N2O7 — CID 121463907

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

[(2S)-1,1-bis(4-fluorophenyl)propan-2-yl] (2R)-2-[[3-(acetyloxymethoxy)-4-methoxypyridine-2-carbonyl]amino]propanoate (PubChem CID 121463907) has the molecular formula C28H28F2N2O7 and a molecular weight of 542.54 g/mol. Its IUPAC name is [(2S)-1,1-bis(4-fluorophenyl)propan-2-yl] (2R)-2-[[3-(acetyloxymethoxy)-4-methoxypyridine-2-carbonyl]amino]propanoate.

Molecular Properties

• Compound Name: [(2S)-1,1-bis(4-fluorophenyl)propan-2-yl] (2R)-2-[[3-(acetyloxymethoxy)-4-methoxypyridine-2-carbonyl]amino]propanoate
• PubChem CID: 121463907
• Molecular Formula: C28H28F2N2O7
• Molecular Weight: 542.54 g/mol
• Exact Mass: 542.19
• IUPAC Name: [(2S)-1,1-bis(4-fluorophenyl)propan-2-yl] (2R)-2-[[3-(acetyloxymethoxy)-4-methoxypyridine-2-carbonyl]amino]propanoate
• SMILES: COc1ccnc(C(=O)N[C@H](C)C(=O)O[C@@H](C)C(c2ccc(F)cc2)c2ccc(F)cc2)c1OCOC(C)=O
• InChI: InChI=1S/C28H28F2N2O7/c1-16(32-27(34)25-26(38-15-37-18(3)33)23(36-4)13-14-31-25)28(35)39-17(2)24(19-5-9-21(29)10-6-19)20-7-11-22(30)12-8-20/h5-14,16-17,24H,15H2,1-4H3,(H,32,34)/t16-,17+/m1/s1
• InChIKey: ZWYWMTAFPMLGPE-SJORKVTESA-N
• XLogP: 4.15
• TPSA: 113.05 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	542.54
LogP ≤ 5	4.15
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

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 [(2S)-1,1-bis(4-fluorophenyl)propan-2-yl] (2R)-2-[[3-(acetyloxymethoxy)-4-methoxypyridine-2-carbonyl]amino]propanoate?

The IUPAC name of [(2S)-1,1-bis(4-fluorophenyl)propan-2-yl] (2R)-2-[[3-(acetyloxymethoxy)-4-methoxypyridine-2-carbonyl]amino]propanoate (CID 121463907) is [(2S)-1,1-bis(4-fluorophenyl)propan-2-yl] (2R)-2-[[3-(acetyloxymethoxy)-4-methoxypyridine-2-carbonyl]amino]propanoate.

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

The canonical SMILES for [(2S)-1,1-bis(4-fluorophenyl)propan-2-yl] (2R)-2-[[3-(acetyloxymethoxy)-4-methoxypyridine-2-carbonyl]amino]propanoate is COc1ccnc(C(=O)N[C@H](C)C(=O)O[C@@H](C)C(c2ccc(F)cc2)c2ccc(F)cc2)c1OCOC(C)=O.

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

The InChIKey is ZWYWMTAFPMLGPE-SJORKVTESA-N. The full InChI is InChI=1S/C28H28F2N2O7/c1-16(32-27(34)25-26(38-15-37-18(3)33)23(36-4)13-14-31-25)28(35)39-17(2)24(19-5-9-21(29)10-6-19)20-7-11-22(30)12-8-20/h5-14,16-17,24H,15H2,1-4H3,(H,32,34)/t16-,17+/m1/s1.

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

[(2S)-1,1-bis(4-fluorophenyl)propan-2-yl] (2R)-2-[[3-(acetyloxymethoxy)-4-methoxypyridine-2-carbonyl]amino]propanoate has a molecular weight of 542.54 g/mol, XLogP of 4.15, 11 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S)-1,1-bis(4-fluorophenyl)propan-2-yl] (2R)-2-[[3-(acetyloxymethoxy)-4-methoxypyridine-2-carbonyl]amino]propanoate is sourced from PubChem (CID 121463907), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).