[2-(4-bromo-3-methylanilino)-2-oxoethyl] (2R)-2-benzamido-4-methylsulfanylbutanoate

C21H23BrN2O4S — CID 51448622

IUPAC[2-(4-bromo-3-methylanilino)-2-oxoethyl] (2R)-2-benzamido-4-methylsulfanylbutanoate
SMILESCSCC[C@@H](NC(=O)c1ccccc1)C(=O)OCC(=O)Nc1ccc(Br)c(C)c1
InChIInChI=1S/C21H23BrN2O4S/c1-14-12-16(8-9-17(14)22)23-19(25)13-28-21(27)18(10-11-29-2)24-20(26)15-6-4-3-5-7-15/h3-9,12,18H,10-11,13H2,1-2H3,(H,23,25)(H,24,26)/t18-/m1/s1
InChIKeyPEJYQAIHOBYYEN-GOSISDBHSA-N
MW479.40 g/mol
LogP3.79
Rot. Bonds9

About [2-(4-bromo-3-methylanilino)-2-oxoethyl] (2R)-2-benzamido-4-methylsulfanylbutanoate

[2-(4-bromo-3-methylanilino)-2-oxoethyl] (2R)-2-benzamido-4-methylsulfanylbutanoate (PubChem CID 51448622) has the molecular formula C21H23BrN2O4S and a molecular weight of 479.40 g/mol. Its IUPAC name is [2-(4-bromo-3-methylanilino)-2-oxoethyl] (2R)-2-benzamido-4-methylsulfanylbutanoate.

Molecular Properties

Compound Name[2-(4-bromo-3-methylanilino)-2-oxoethyl] (2R)-2-benzamido-4-methylsulfanylbutanoate
PubChem CID51448622
Molecular FormulaC21H23BrN2O4S
Molecular Weight479.40 g/mol
Exact Mass478.06
IUPAC Name[2-(4-bromo-3-methylanilino)-2-oxoethyl] (2R)-2-benzamido-4-methylsulfanylbutanoate
SMILESCSCC[C@@H](NC(=O)c1ccccc1)C(=O)OCC(=O)Nc1ccc(Br)c(C)c1
InChIInChI=1S/C21H23BrN2O4S/c1-14-12-16(8-9-17(14)22)23-19(25)13-28-21(27)18(10-11-29-2)24-20(26)15-6-4-3-5-7-15/h3-9,12,18H,10-11,13H2,1-2H3,(H,23,25)(H,24,26)/t18-/m1/s1
InChIKeyPEJYQAIHOBYYEN-GOSISDBHSA-N
XLogP3.79
TPSA84.50 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.40
LogP ≤ 53.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze [2-(4-bromo-3-methylanilino)-2-oxoethyl] (2R)-2-benzamido-4-methylsulfanylbutanoate with MolForge

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Related Compounds

[2-(3,4-dimethylanilino)-2-oxoethyl] (2R)-2-benzamido-4-methylsulfanylbutanoate
CID 7191225
ethyl 4-[[2-[(2R)-2-benzamido-4-methylsulfanylbutanoyl]oxyacetyl]amino]benzoate
CID 51448629
[2-(2,5-dimethylanilino)-2-oxoethyl] (2S)-2-benzamido-4-methylsulfanylbutanoate
CID 7191259
[2-(4-bromo-3-methylanilino)-2-oxoethyl] 3-benzamidobutanoate
CID 55379961
[2-[(4-methyl-2-pyridinyl)amino]-2-oxoethyl] (2R)-2-benzamido-4-methylsulfanylbutanoate
CID 7028412
[2-oxo-2-(2,4,5-trichloroanilino)ethyl] (2R)-2-benzamido-4-methylsulfanylbutanoate
CID 2097452
[2-(carbamoylamino)-2-oxoethyl] 2-benzamido-4-methylsulfanylbutanoate
CID 42964952
[2-(2,4-difluoroanilino)-2-oxoethyl] (2S)-2-benzamido-4-methylsulfanylbutanoate
CID 2098198
[2-(4-bromophenyl)-2-oxoethyl] (2S)-2-benzamido-4-methylsulfanylbutanoate
CID 40882862
[2-(2-cyanoanilino)-2-oxoethyl] (2R)-2-benzamido-4-methylsulfanylbutanoate
CID 7191240
N-[1-(4-bromo-N,3-dimethylanilino)-4-methylsulfanyl-1-oxobutan-2-yl]benzamide
CID 86963984
propyl (2S)-2-benzamido-4-methylsulfanylbutanoate
CID 67365199

Frequently Asked Questions

What is the IUPAC name of [2-(4-bromo-3-methylanilino)-2-oxoethyl] (2R)-2-benzamido-4-methylsulfanylbutanoate?
The IUPAC name of [2-(4-bromo-3-methylanilino)-2-oxoethyl] (2R)-2-benzamido-4-methylsulfanylbutanoate (CID 51448622) is [2-(4-bromo-3-methylanilino)-2-oxoethyl] (2R)-2-benzamido-4-methylsulfanylbutanoate.
What is the SMILES notation for [2-(4-bromo-3-methylanilino)-2-oxoethyl] (2R)-2-benzamido-4-methylsulfanylbutanoate?
The canonical SMILES for [2-(4-bromo-3-methylanilino)-2-oxoethyl] (2R)-2-benzamido-4-methylsulfanylbutanoate is CSCC[C@@H](NC(=O)c1ccccc1)C(=O)OCC(=O)Nc1ccc(Br)c(C)c1.
What is the InChIKey of [2-(4-bromo-3-methylanilino)-2-oxoethyl] (2R)-2-benzamido-4-methylsulfanylbutanoate?
The InChIKey is PEJYQAIHOBYYEN-GOSISDBHSA-N. The full InChI is InChI=1S/C21H23BrN2O4S/c1-14-12-16(8-9-17(14)22)23-19(25)13-28-21(27)18(10-11-29-2)24-20(26)15-6-4-3-5-7-15/h3-9,12,18H,10-11,13H2,1-2H3,(H,23,25)(H,24,26)/t18-/m1/s1.
What are the key properties of [2-(4-bromo-3-methylanilino)-2-oxoethyl] (2R)-2-benzamido-4-methylsulfanylbutanoate?
[2-(4-bromo-3-methylanilino)-2-oxoethyl] (2R)-2-benzamido-4-methylsulfanylbutanoate has a molecular weight of 479.40 g/mol, XLogP of 3.79, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4-bromo-3-methylanilino)-2-oxoethyl] (2R)-2-benzamido-4-methylsulfanylbutanoate is sourced from PubChem (CID 51448622), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).