[(2R)-1-(2-benzoylhydrazinyl)-1-oxopropan-2-yl] 3-(3,4-difluorophenyl)sulfanylpropanoate

C₁₉H₁₈F₂N₂O₄S — CID 8822661

About [(2R)-1-(2-benzoylhydrazinyl)-1-oxopropan-2-yl] 3-(3,4-difluorophenyl)sulfanylpropanoate

[(2R)-1-(2-benzoylhydrazinyl)-1-oxopropan-2-yl] 3-(3,4-difluorophenyl)sulfanylpropanoate (PubChem CID 8822661) has the molecular formula C₁₉H₁₈F₂N₂O₄S and a molecular weight of 408.43 g/mol. Its IUPAC name is [(2R)-1-(2-benzoylhydrazinyl)-1-oxopropan-2-yl] 3-(3,4-difluorophenyl)sulfanylpropanoate.

Molecular Properties

• Compound Name: [(2R)-1-(2-benzoylhydrazinyl)-1-oxopropan-2-yl] 3-(3,4-difluorophenyl)sulfanylpropanoate
• PubChem CID: 8822661
• Molecular Formula: C₁₉H₁₈F₂N₂O₄S
• Molecular Weight: 408.43 g/mol
• Exact Mass: 408.10
• IUPAC Name: [(2R)-1-(2-benzoylhydrazinyl)-1-oxopropan-2-yl] 3-(3,4-difluorophenyl)sulfanylpropanoate
• SMILES: C[C@@H](OC(=O)CCSc1ccc(F)c(F)c1)C(=O)NNC(=O)c1ccccc1
• InChI: InChI=1S/C19H18F2N2O4S/c1-12(18(25)22-23-19(26)13-5-3-2-4-6-13)27-17(24)9-10-28-14-7-8-15(20)16(21)11-14/h2-8,11-12H,9-10H2,1H3,(H,22,25)(H,23,26)/t12-/m1/s1
• InChIKey: GEWNXFZQHLSNKL-GFCCVEGCSA-N
• XLogP: 2.84
• TPSA: 84.50 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	408.43
LogP ≤ 5	2.84
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(2R)-1-(2-benzoylhydrazinyl)-1-oxopropan-2-yl] 3-(3,4-difluorophenyl)sulfanylpropanoate?

The IUPAC name of [(2R)-1-(2-benzoylhydrazinyl)-1-oxopropan-2-yl] 3-(3,4-difluorophenyl)sulfanylpropanoate (CID 8822661) is [(2R)-1-(2-benzoylhydrazinyl)-1-oxopropan-2-yl] 3-(3,4-difluorophenyl)sulfanylpropanoate.

What is the SMILES notation for [(2R)-1-(2-benzoylhydrazinyl)-1-oxopropan-2-yl] 3-(3,4-difluorophenyl)sulfanylpropanoate?

The canonical SMILES for [(2R)-1-(2-benzoylhydrazinyl)-1-oxopropan-2-yl] 3-(3,4-difluorophenyl)sulfanylpropanoate is C[C@@H](OC(=O)CCSc1ccc(F)c(F)c1)C(=O)NNC(=O)c1ccccc1.

What is the InChIKey of [(2R)-1-(2-benzoylhydrazinyl)-1-oxopropan-2-yl] 3-(3,4-difluorophenyl)sulfanylpropanoate?

The InChIKey is GEWNXFZQHLSNKL-GFCCVEGCSA-N. The full InChI is InChI=1S/C19H18F2N2O4S/c1-12(18(25)22-23-19(26)13-5-3-2-4-6-13)27-17(24)9-10-28-14-7-8-15(20)16(21)11-14/h2-8,11-12H,9-10H2,1H3,(H,22,25)(H,23,26)/t12-/m1/s1.

What are the key properties of [(2R)-1-(2-benzoylhydrazinyl)-1-oxopropan-2-yl] 3-(3,4-difluorophenyl)sulfanylpropanoate?

[(2R)-1-(2-benzoylhydrazinyl)-1-oxopropan-2-yl] 3-(3,4-difluorophenyl)sulfanylpropanoate has a molecular weight of 408.43 g/mol, XLogP of 2.84, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R)-1-(2-benzoylhydrazinyl)-1-oxopropan-2-yl] 3-(3,4-difluorophenyl)sulfanylpropanoate is sourced from PubChem (CID 8822661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 8822661 — identifiers, structure, computed properties (public domain)

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