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

C19H18F2N2O4S — CID 8822661

IUPAC[(2R)-1-(2-benzoylhydrazinyl)-1-oxopropan-2-yl] 3-(3,4-difluorophenyl)sulfanylpropanoate
SMILESC[C@@H](OC(=O)CCSc1ccc(F)c(F)c1)C(=O)NNC(=O)c1ccccc1
InChIInChI=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
InChIKeyGEWNXFZQHLSNKL-GFCCVEGCSA-N
MW408.43 g/mol
LogP2.84
Rot. Bonds7

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 CID8822661
Molecular FormulaC19H18F2N2O4S
Molecular Weight408.43 g/mol
Exact Mass408.10
IUPAC Name[(2R)-1-(2-benzoylhydrazinyl)-1-oxopropan-2-yl] 3-(3,4-difluorophenyl)sulfanylpropanoate
SMILESC[C@@H](OC(=O)CCSc1ccc(F)c(F)c1)C(=O)NNC(=O)c1ccccc1
InChIInChI=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
InChIKeyGEWNXFZQHLSNKL-GFCCVEGCSA-N
XLogP2.84
TPSA84.50 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.43
LogP ≤ 52.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

[(2R)-1-(4-carbamoylanilino)-1-oxopropan-2-yl] 3-(3,4-difluorophenyl)sulfanylpropanoate
CID 8822369
[(2S)-1-(2-benzoylhydrazinyl)-1-oxopropan-2-yl] propanoate
CID 8864955
[(2R)-1-(2-benzoylhydrazinyl)-1-oxopropan-2-yl] 3,3-diphenylpropanoate
CID 8936003
[(2R)-1-(1H-indol-3-yl)-1-oxopropan-2-yl] 3-(3,4-difluorophenyl)sulfanylpropanoate
CID 8822588
[(2S)-1-(1H-indol-3-yl)-1-oxopropan-2-yl] 3-(3,4-difluorophenyl)sulfanylpropanoate
CID 8822583
[(2R)-1-(2-benzoylhydrazinyl)-1-oxopropan-2-yl] 4-methylsulfanylbenzoate
CID 9064395
[(2R)-1-(2-benzoylhydrazinyl)-1-oxopropan-2-yl] 2-(2-chloro-6-fluorophenyl)acetate
CID 8871605
[1-(2-fluoroanilino)-1-oxopropan-2-yl] 3-(4-methylphenyl)sulfanylpropanoate
CID 42968708
[(2S)-1-(2-benzoylhydrazinyl)-1-oxopropan-2-yl] 3-thiophen-3-ylpropanoate
CID 9062741
[(2R)-1-(3,5-dichloroanilino)-1-oxopropan-2-yl] 3-phenylsulfanylpropanoate
CID 7843476
[(2S)-1-(2,5-dichloroanilino)-1-oxopropan-2-yl] 3-phenylsulfanylpropanoate
CID 8821513
[(2R)-1-(2,4-dichloroanilino)-1-oxopropan-2-yl] 3-phenylsulfanylpropanoate
CID 8821484

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).