[(1S,2S)-1-(4-fluoro-2-methoxyphenyl)-1-phenylpropan-2-yl] (2S)-2-[(3-acetyloxy-4-methoxypyridine-2-carbothioyl)amino]propanoate

C28H29FN2O6S — CID 134294282

About [(1S,2S)-1-(4-fluoro-2-methoxyphenyl)-1-phenylpropan-2-yl] (2S)-2-[(3-acetyloxy-4-methoxypyridine-2-carbothioyl)amino]propanoate

[(1S,2S)-1-(4-fluoro-2-methoxyphenyl)-1-phenylpropan-2-yl] (2S)-2-[(3-acetyloxy-4-methoxypyridine-2-carbothioyl)amino]propanoate (PubChem CID 134294282) has the molecular formula C28H29FN2O6S and a molecular weight of 540.61 g/mol. Its IUPAC name is [(1S,2S)-1-(4-fluoro-2-methoxyphenyl)-1-phenylpropan-2-yl] (2S)-2-[(3-acetyloxy-4-methoxypyridine-2-carbothioyl)amino]propanoate.

Molecular Properties

• Compound Name: [(1S,2S)-1-(4-fluoro-2-methoxyphenyl)-1-phenylpropan-2-yl] (2S)-2-[(3-acetyloxy-4-methoxypyridine-2-carbothioyl)amino]propanoate
• PubChem CID: 134294282
• Molecular Formula: C28H29FN2O6S
• Molecular Weight: 540.61 g/mol
• Exact Mass: 540.17
• IUPAC Name: [(1S,2S)-1-(4-fluoro-2-methoxyphenyl)-1-phenylpropan-2-yl] (2S)-2-[(3-acetyloxy-4-methoxypyridine-2-carbothioyl)amino]propanoate
• SMILES: COc1cc(F)ccc1[C@H](c1ccccc1)[C@H](C)OC(=O)[C@H](C)NC(=S)c1nccc(OC)c1OC(C)=O
• InChI: InChI=1S/C28H29FN2O6S/c1-16(31-27(38)25-26(37-18(3)32)22(34-4)13-14-30-25)28(33)36-17(2)24(19-9-7-6-8-10-19)21-12-11-20(29)15-23(21)35-5/h6-17,24H,1-5H3,(H,31,38)/t16-,17-,24-/m0/s1
• InChIKey: SAERSGJYEMTWEJ-UAVUOLJFSA-N
• XLogP: 4.58
• TPSA: 95.98 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	540.61
LogP ≤ 5	4.58
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(1S,2S)-1-(4-fluoro-2-methoxyphenyl)-1-phenylpropan-2-yl] (2S)-2-[(3-acetyloxy-4-methoxypyridine-2-carbothioyl)amino]propanoate?

The IUPAC name of [(1S,2S)-1-(4-fluoro-2-methoxyphenyl)-1-phenylpropan-2-yl] (2S)-2-[(3-acetyloxy-4-methoxypyridine-2-carbothioyl)amino]propanoate (CID 134294282) is [(1S,2S)-1-(4-fluoro-2-methoxyphenyl)-1-phenylpropan-2-yl] (2S)-2-[(3-acetyloxy-4-methoxypyridine-2-carbothioyl)amino]propanoate.

What is the SMILES notation for [(1S,2S)-1-(4-fluoro-2-methoxyphenyl)-1-phenylpropan-2-yl] (2S)-2-[(3-acetyloxy-4-methoxypyridine-2-carbothioyl)amino]propanoate?

The canonical SMILES for [(1S,2S)-1-(4-fluoro-2-methoxyphenyl)-1-phenylpropan-2-yl] (2S)-2-[(3-acetyloxy-4-methoxypyridine-2-carbothioyl)amino]propanoate is COc1cc(F)ccc1[C@H](c1ccccc1)[C@H](C)OC(=O)[C@H](C)NC(=S)c1nccc(OC)c1OC(C)=O.

What is the InChIKey of [(1S,2S)-1-(4-fluoro-2-methoxyphenyl)-1-phenylpropan-2-yl] (2S)-2-[(3-acetyloxy-4-methoxypyridine-2-carbothioyl)amino]propanoate?

The InChIKey is SAERSGJYEMTWEJ-UAVUOLJFSA-N. The full InChI is InChI=1S/C28H29FN2O6S/c1-16(31-27(38)25-26(37-18(3)32)22(34-4)13-14-30-25)28(33)36-17(2)24(19-9-7-6-8-10-19)21-12-11-20(29)15-23(21)35-5/h6-17,24H,1-5H3,(H,31,38)/t16-,17-,24-/m0/s1.

What are the key properties of [(1S,2S)-1-(4-fluoro-2-methoxyphenyl)-1-phenylpropan-2-yl] (2S)-2-[(3-acetyloxy-4-methoxypyridine-2-carbothioyl)amino]propanoate?

[(1S,2S)-1-(4-fluoro-2-methoxyphenyl)-1-phenylpropan-2-yl] (2S)-2-[(3-acetyloxy-4-methoxypyridine-2-carbothioyl)amino]propanoate has a molecular weight of 540.61 g/mol, XLogP of 4.58, 10 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [(1S,2S)-1-(4-fluoro-2-methoxyphenyl)-1-phenylpropan-2-yl] (2S)-2-[(3-acetyloxy-4-methoxypyridine-2-carbothioyl)amino]propanoate is sourced from PubChem (CID 134294282), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).