[(2S,3R)-3-[(4-fluorophenyl)methyl]-4-phenylmethoxybutan-2-yl] (2S)-2-[[3-(acetyloxymethoxy)-4-methoxypyridine-2-carbonyl]amino]propanoate

C31H35FN2O8 — CID 121462834

About [(2S,3R)-3-[(4-fluorophenyl)methyl]-4-phenylmethoxybutan-2-yl] (2S)-2-[[3-(acetyloxymethoxy)-4-methoxypyridine-2-carbonyl]amino]propanoate

[(2S,3R)-3-[(4-fluorophenyl)methyl]-4-phenylmethoxybutan-2-yl] (2S)-2-[[3-(acetyloxymethoxy)-4-methoxypyridine-2-carbonyl]amino]propanoate (PubChem CID 121462834) has the molecular formula C31H35FN2O8 and a molecular weight of 582.63 g/mol. Its IUPAC name is [(2S,3R)-3-[(4-fluorophenyl)methyl]-4-phenylmethoxybutan-2-yl] (2S)-2-[[3-(acetyloxymethoxy)-4-methoxypyridine-2-carbonyl]amino]propanoate.

Molecular Properties

• Compound Name: [(2S,3R)-3-[(4-fluorophenyl)methyl]-4-phenylmethoxybutan-2-yl] (2S)-2-[[3-(acetyloxymethoxy)-4-methoxypyridine-2-carbonyl]amino]propanoate
• PubChem CID: 121462834
• Molecular Formula: C31H35FN2O8
• Molecular Weight: 582.63 g/mol
• Exact Mass: 582.24
• IUPAC Name: [(2S,3R)-3-[(4-fluorophenyl)methyl]-4-phenylmethoxybutan-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](COCc2ccccc2)Cc2ccc(F)cc2)c1OCOC(C)=O
• InChI: InChI=1S/C31H35FN2O8/c1-20(34-30(36)28-29(41-19-40-22(3)35)27(38-4)14-15-33-28)31(37)42-21(2)25(16-23-10-12-26(32)13-11-23)18-39-17-24-8-6-5-7-9-24/h5-15,20-21,25H,16-19H2,1-4H3,(H,34,36)/t20-,21-,25+/m0/s1
• InChIKey: VICNGJVVDIWCRI-STWLZBDKSA-N
• XLogP: 4.25
• TPSA: 122.28 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 15
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	582.63
LogP ≤ 5	4.25
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 [(2S,3R)-3-[(4-fluorophenyl)methyl]-4-phenylmethoxybutan-2-yl] (2S)-2-[[3-(acetyloxymethoxy)-4-methoxypyridine-2-carbonyl]amino]propanoate?

The IUPAC name of [(2S,3R)-3-[(4-fluorophenyl)methyl]-4-phenylmethoxybutan-2-yl] (2S)-2-[[3-(acetyloxymethoxy)-4-methoxypyridine-2-carbonyl]amino]propanoate (CID 121462834) is [(2S,3R)-3-[(4-fluorophenyl)methyl]-4-phenylmethoxybutan-2-yl] (2S)-2-[[3-(acetyloxymethoxy)-4-methoxypyridine-2-carbonyl]amino]propanoate.

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

The canonical SMILES for [(2S,3R)-3-[(4-fluorophenyl)methyl]-4-phenylmethoxybutan-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](COCc2ccccc2)Cc2ccc(F)cc2)c1OCOC(C)=O.

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

The InChIKey is VICNGJVVDIWCRI-STWLZBDKSA-N. The full InChI is InChI=1S/C31H35FN2O8/c1-20(34-30(36)28-29(41-19-40-22(3)35)27(38-4)14-15-33-28)31(37)42-21(2)25(16-23-10-12-26(32)13-11-23)18-39-17-24-8-6-5-7-9-24/h5-15,20-21,25H,16-19H2,1-4H3,(H,34,36)/t20-,21-,25+/m0/s1.

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

[(2S,3R)-3-[(4-fluorophenyl)methyl]-4-phenylmethoxybutan-2-yl] (2S)-2-[[3-(acetyloxymethoxy)-4-methoxypyridine-2-carbonyl]amino]propanoate has a molecular weight of 582.63 g/mol, XLogP of 4.25, 15 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S,3R)-3-[(4-fluorophenyl)methyl]-4-phenylmethoxybutan-2-yl] (2S)-2-[[3-(acetyloxymethoxy)-4-methoxypyridine-2-carbonyl]amino]propanoate is sourced from PubChem (CID 121462834), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).