[2-(2,4-difluoroanilino)-2-oxoethyl] (2S)-2-benzamido-4-methylsulfanylbutanoate

C20H20F2N2O4S — CID 2098198

IUPAC[2-(2,4-difluoroanilino)-2-oxoethyl] (2S)-2-benzamido-4-methylsulfanylbutanoate
SMILESCSCC[C@H](NC(=O)c1ccccc1)C(=O)OCC(=O)Nc1ccc(F)cc1F
InChIInChI=1S/C20H20F2N2O4S/c1-29-10-9-17(24-19(26)13-5-3-2-4-6-13)20(27)28-12-18(25)23-16-8-7-14(21)11-15(16)22/h2-8,11,17H,9-10,12H2,1H3,(H,23,25)(H,24,26)/t17-/m0/s1
InChIKeyJWRAFKKTSICKAI-KRWDZBQOSA-N
MW422.45 g/mol
LogP3.00
Rot. Bonds9

About [2-(2,4-difluoroanilino)-2-oxoethyl] (2S)-2-benzamido-4-methylsulfanylbutanoate

[2-(2,4-difluoroanilino)-2-oxoethyl] (2S)-2-benzamido-4-methylsulfanylbutanoate (PubChem CID 2098198) has the molecular formula C20H20F2N2O4S and a molecular weight of 422.45 g/mol. Its IUPAC name is [2-(2,4-difluoroanilino)-2-oxoethyl] (2S)-2-benzamido-4-methylsulfanylbutanoate.

Molecular Properties

Compound Name[2-(2,4-difluoroanilino)-2-oxoethyl] (2S)-2-benzamido-4-methylsulfanylbutanoate
PubChem CID2098198
Molecular FormulaC20H20F2N2O4S
Molecular Weight422.45 g/mol
Exact Mass422.11
IUPAC Name[2-(2,4-difluoroanilino)-2-oxoethyl] (2S)-2-benzamido-4-methylsulfanylbutanoate
SMILESCSCC[C@H](NC(=O)c1ccccc1)C(=O)OCC(=O)Nc1ccc(F)cc1F
InChIInChI=1S/C20H20F2N2O4S/c1-29-10-9-17(24-19(26)13-5-3-2-4-6-13)20(27)28-12-18(25)23-16-8-7-14(21)11-15(16)22/h2-8,11,17H,9-10,12H2,1H3,(H,23,25)(H,24,26)/t17-/m0/s1
InChIKeyJWRAFKKTSICKAI-KRWDZBQOSA-N
XLogP3.00
TPSA84.50 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.45
LogP ≤ 53.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze [2-(2,4-difluoroanilino)-2-oxoethyl] (2S)-2-benzamido-4-methylsulfanylbutanoate with MolForge

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Related Compounds

[2-oxo-2-(2,4,5-trichloroanilino)ethyl] (2R)-2-benzamido-4-methylsulfanylbutanoate
CID 2097452
[2-(2,5-dimethylanilino)-2-oxoethyl] (2S)-2-benzamido-4-methylsulfanylbutanoate
CID 7191259
[2-(2-cyanoanilino)-2-oxoethyl] (2R)-2-benzamido-4-methylsulfanylbutanoate
CID 7191240
[2-(3,4-dimethylanilino)-2-oxoethyl] (2R)-2-benzamido-4-methylsulfanylbutanoate
CID 7191225
[2-(carbamoylamino)-2-oxoethyl] 2-benzamido-4-methylsulfanylbutanoate
CID 42964952
[2-(2,5-difluoroanilino)-2-oxoethyl] 2-(furan-2-carbonylamino)-4-methylsulfanylbutanoate
CID 4044814
[2-[(4-methyl-2-pyridinyl)amino]-2-oxoethyl] (2R)-2-benzamido-4-methylsulfanylbutanoate
CID 7028412
N-[(2R)-1-(4-fluoro-2-methylanilino)-4-methylsulfanyl-1-oxobutan-2-yl]benzamide
CID 8865768
[2-(2,4-difluoroanilino)-2-oxoethyl] 2-[(4-chlorobenzoyl)amino]-4-methylpentanoate
CID 42965752
[2-(4-bromo-3-methylanilino)-2-oxoethyl] (2R)-2-benzamido-4-methylsulfanylbutanoate
CID 51448622
[2-(5-chloro-2-methylanilino)-2-oxoethyl] 2-[(4-chlorobenzoyl)amino]-4-methylsulfanylbutanoate
CID 3671251
ethyl 4-[[2-[(2R)-2-benzamido-4-methylsulfanylbutanoyl]oxyacetyl]amino]benzoate
CID 51448629

Frequently Asked Questions

What is the IUPAC name of [2-(2,4-difluoroanilino)-2-oxoethyl] (2S)-2-benzamido-4-methylsulfanylbutanoate?
The IUPAC name of [2-(2,4-difluoroanilino)-2-oxoethyl] (2S)-2-benzamido-4-methylsulfanylbutanoate (CID 2098198) is [2-(2,4-difluoroanilino)-2-oxoethyl] (2S)-2-benzamido-4-methylsulfanylbutanoate.
What is the SMILES notation for [2-(2,4-difluoroanilino)-2-oxoethyl] (2S)-2-benzamido-4-methylsulfanylbutanoate?
The canonical SMILES for [2-(2,4-difluoroanilino)-2-oxoethyl] (2S)-2-benzamido-4-methylsulfanylbutanoate is CSCC[C@H](NC(=O)c1ccccc1)C(=O)OCC(=O)Nc1ccc(F)cc1F.
What is the InChIKey of [2-(2,4-difluoroanilino)-2-oxoethyl] (2S)-2-benzamido-4-methylsulfanylbutanoate?
The InChIKey is JWRAFKKTSICKAI-KRWDZBQOSA-N. The full InChI is InChI=1S/C20H20F2N2O4S/c1-29-10-9-17(24-19(26)13-5-3-2-4-6-13)20(27)28-12-18(25)23-16-8-7-14(21)11-15(16)22/h2-8,11,17H,9-10,12H2,1H3,(H,23,25)(H,24,26)/t17-/m0/s1.
What are the key properties of [2-(2,4-difluoroanilino)-2-oxoethyl] (2S)-2-benzamido-4-methylsulfanylbutanoate?
[2-(2,4-difluoroanilino)-2-oxoethyl] (2S)-2-benzamido-4-methylsulfanylbutanoate has a molecular weight of 422.45 g/mol, XLogP of 3.00, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2,4-difluoroanilino)-2-oxoethyl] (2S)-2-benzamido-4-methylsulfanylbutanoate is sourced from PubChem (CID 2098198), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).