N-[(2S)-1-(2-benzoylhydrazinyl)-4-methylsulfanyl-1-oxobutan-2-yl]-2-phenoxyacetamide

C20H23N3O4S — CID 7969182

IUPACN-[(2S)-1-(2-benzoylhydrazinyl)-4-methylsulfanyl-1-oxobutan-2-yl]-2-phenoxyacetamide
SMILESCSCC[C@H](NC(=O)COc1ccccc1)C(=O)NNC(=O)c1ccccc1
InChIInChI=1S/C20H23N3O4S/c1-28-13-12-17(21-18(24)14-27-16-10-6-3-7-11-16)20(26)23-22-19(25)15-8-4-2-5-9-15/h2-11,17H,12-14H2,1H3,(H,21,24)(H,22,25)(H,23,26)/t17-/m0/s1
InChIKeyNUANNSGPZOMEET-KRWDZBQOSA-N
MW401.49 g/mol
LogP1.76
Rot. Bonds9

About N-[(2S)-1-(2-benzoylhydrazinyl)-4-methylsulfanyl-1-oxobutan-2-yl]-2-phenoxyacetamide

N-[(2S)-1-(2-benzoylhydrazinyl)-4-methylsulfanyl-1-oxobutan-2-yl]-2-phenoxyacetamide (PubChem CID 7969182) has the molecular formula C20H23N3O4S and a molecular weight of 401.49 g/mol. Its IUPAC name is N-[(2S)-1-(2-benzoylhydrazinyl)-4-methylsulfanyl-1-oxobutan-2-yl]-2-phenoxyacetamide.

Molecular Properties

Compound NameN-[(2S)-1-(2-benzoylhydrazinyl)-4-methylsulfanyl-1-oxobutan-2-yl]-2-phenoxyacetamide
PubChem CID7969182
Molecular FormulaC20H23N3O4S
Molecular Weight401.49 g/mol
Exact Mass401.14
IUPAC NameN-[(2S)-1-(2-benzoylhydrazinyl)-4-methylsulfanyl-1-oxobutan-2-yl]-2-phenoxyacetamide
SMILESCSCC[C@H](NC(=O)COc1ccccc1)C(=O)NNC(=O)c1ccccc1
InChIInChI=1S/C20H23N3O4S/c1-28-13-12-17(21-18(24)14-27-16-10-6-3-7-11-16)20(26)23-22-19(25)15-8-4-2-5-9-15/h2-11,17H,12-14H2,1H3,(H,21,24)(H,22,25)(H,23,26)/t17-/m0/s1
InChIKeyNUANNSGPZOMEET-KRWDZBQOSA-N
XLogP1.76
TPSA96.53 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.49
LogP ≤ 51.76
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-[4-methylsulfanyl-1-oxo-1-[2-(4-oxo-3H-phthalazine-1-carbonyl)hydrazinyl]butan-2-yl]-2-phenoxyacetamide
CID 4845281
(2S)-N-benzyl-4-methylsulfanyl-2-[(2-phenoxyacetyl)amino]butanamide
CID 2598054
N-(4-tert-butylphenyl)-4-methylsulfanyl-2-[(2-phenoxyacetyl)amino]butanamide
CID 24639191
(2S)-4-methylsulfanyl-N-(2-methylsulfonylethyl)-2-[(2-phenoxyacetyl)amino]butanamide
CID 51954584
(2R)-N-[(2-methylphenyl)methyl]-4-methylsulfanyl-2-[(2-phenoxyacetyl)amino]butanamide
CID 9104887
N-(4-ethoxyphenyl)-4-methylsulfanyl-2-[(2-phenoxyacetyl)amino]butanamide
CID 24638591
N-(4-methylsulfanyl-1-oxo-1-piperidin-1-ylbutan-2-yl)-2-phenoxyacetamide
CID 24820045
(4-acetylphenyl) (2S)-4-methylsulfanyl-2-[(2-phenoxyacetyl)amino]butanoate
CID 8763742
N-[(3,5-difluorophenyl)methyl]-4-methylsulfanyl-2-[(2-phenoxyacetyl)amino]butanamide
CID 46423028
N-(4-aminocyclohexyl)-4-methylsulfanyl-2-[(2-phenoxyacetyl)amino]butanamide
CID 119478059
[2-(4-fluorophenyl)-2-oxoethyl] (2R)-4-methylsulfanyl-2-[(2-phenoxyacetyl)amino]butanoate
CID 7570423
N-[1-[2-[(2-methylcyclohexyl)carbamothioyl]hydrazinyl]-4-methylsulfanyl-1-oxobutan-2-yl]-2-phenoxyacetamide
CID 55350202

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-1-(2-benzoylhydrazinyl)-4-methylsulfanyl-1-oxobutan-2-yl]-2-phenoxyacetamide?
The IUPAC name of N-[(2S)-1-(2-benzoylhydrazinyl)-4-methylsulfanyl-1-oxobutan-2-yl]-2-phenoxyacetamide (CID 7969182) is N-[(2S)-1-(2-benzoylhydrazinyl)-4-methylsulfanyl-1-oxobutan-2-yl]-2-phenoxyacetamide.
What is the SMILES notation for N-[(2S)-1-(2-benzoylhydrazinyl)-4-methylsulfanyl-1-oxobutan-2-yl]-2-phenoxyacetamide?
The canonical SMILES for N-[(2S)-1-(2-benzoylhydrazinyl)-4-methylsulfanyl-1-oxobutan-2-yl]-2-phenoxyacetamide is CSCC[C@H](NC(=O)COc1ccccc1)C(=O)NNC(=O)c1ccccc1.
What is the InChIKey of N-[(2S)-1-(2-benzoylhydrazinyl)-4-methylsulfanyl-1-oxobutan-2-yl]-2-phenoxyacetamide?
The InChIKey is NUANNSGPZOMEET-KRWDZBQOSA-N. The full InChI is InChI=1S/C20H23N3O4S/c1-28-13-12-17(21-18(24)14-27-16-10-6-3-7-11-16)20(26)23-22-19(25)15-8-4-2-5-9-15/h2-11,17H,12-14H2,1H3,(H,21,24)(H,22,25)(H,23,26)/t17-/m0/s1.
What are the key properties of N-[(2S)-1-(2-benzoylhydrazinyl)-4-methylsulfanyl-1-oxobutan-2-yl]-2-phenoxyacetamide?
N-[(2S)-1-(2-benzoylhydrazinyl)-4-methylsulfanyl-1-oxobutan-2-yl]-2-phenoxyacetamide has a molecular weight of 401.49 g/mol, XLogP of 1.76, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-1-(2-benzoylhydrazinyl)-4-methylsulfanyl-1-oxobutan-2-yl]-2-phenoxyacetamide is sourced from PubChem (CID 7969182), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).