[2-(4-bromophenyl)-2-oxoethyl] (2S)-2-benzamido-4-methylsulfanylbutanoate

C20H20BrNO4S — CID 40882862

IUPAC[2-(4-bromophenyl)-2-oxoethyl] (2S)-2-benzamido-4-methylsulfanylbutanoate
SMILESCSCC[C@H](NC(=O)c1ccccc1)C(=O)OCC(=O)c1ccc(Br)cc1
InChIInChI=1S/C20H20BrNO4S/c1-27-12-11-17(22-19(24)15-5-3-2-4-6-15)20(25)26-13-18(23)14-7-9-16(21)10-8-14/h2-10,17H,11-13H2,1H3,(H,22,24)/t17-/m0/s1
InChIKeyPHQWTARCLQQMIX-KRWDZBQOSA-N
MW450.35 g/mol
LogP3.73
Rot. Bonds9

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

[2-(4-bromophenyl)-2-oxoethyl] (2S)-2-benzamido-4-methylsulfanylbutanoate (PubChem CID 40882862) has the molecular formula C20H20BrNO4S and a molecular weight of 450.35 g/mol. Its IUPAC name is [2-(4-bromophenyl)-2-oxoethyl] (2S)-2-benzamido-4-methylsulfanylbutanoate.

Molecular Properties

Compound Name[2-(4-bromophenyl)-2-oxoethyl] (2S)-2-benzamido-4-methylsulfanylbutanoate
PubChem CID40882862
Molecular FormulaC20H20BrNO4S
Molecular Weight450.35 g/mol
Exact Mass449.03
IUPAC Name[2-(4-bromophenyl)-2-oxoethyl] (2S)-2-benzamido-4-methylsulfanylbutanoate
SMILESCSCC[C@H](NC(=O)c1ccccc1)C(=O)OCC(=O)c1ccc(Br)cc1
InChIInChI=1S/C20H20BrNO4S/c1-27-12-11-17(22-19(24)15-5-3-2-4-6-15)20(25)26-13-18(23)14-7-9-16(21)10-8-14/h2-10,17H,11-13H2,1H3,(H,22,24)/t17-/m0/s1
InChIKeyPHQWTARCLQQMIX-KRWDZBQOSA-N
XLogP3.73
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.35
LogP ≤ 53.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

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Related Compounds

[2-(carbamoylamino)-2-oxoethyl] 2-benzamido-4-methylsulfanylbutanoate
CID 42964952
propyl (2S)-2-benzamido-4-methylsulfanylbutanoate
CID 67365199
prop-2-enyl (2S)-2-benzamido-4-methylsulfanylbutanoate
CID 135012368
[2-(2-methyl-1H-indol-3-yl)-2-oxoethyl] 2-benzamido-4-methylsulfanylbutanoate
CID 42964947
N-[(2S)-1-amino-4-methylsulfanyl-1-oxobutan-2-yl]benzamide
CID 6993422
(4-acetylphenyl) (2R)-2-benzamido-4-methylsulfanylbutanoate
CID 8764120
[2-(4-bromo-3-methylanilino)-2-oxoethyl] (2R)-2-benzamido-4-methylsulfanylbutanoate
CID 51448622
ethyl 4-[[2-[(2R)-2-benzamido-4-methylsulfanylbutanoyl]oxyacetyl]amino]benzoate
CID 51448629
[2-(4-fluorophenyl)-2-oxoethyl] (2R)-4-methylsulfanyl-2-[(2-phenoxyacetyl)amino]butanoate
CID 7570423
(2-amino-2-oxoethyl) (2S)-2-[(4-tert-butylbenzoyl)amino]-4-methylsulfanylbutanoate
CID 7982738
(2-amino-2-oxoethyl) (2R)-2-[(4-chlorobenzoyl)amino]-4-methylsulfanylbutanoate
CID 7939780
benzyl (2R)-2-[(4-chlorobenzoyl)amino]-4-methylsulfanylbutanoate
CID 7906609

Frequently Asked Questions

What is the IUPAC name of [2-(4-bromophenyl)-2-oxoethyl] (2S)-2-benzamido-4-methylsulfanylbutanoate?
The IUPAC name of [2-(4-bromophenyl)-2-oxoethyl] (2S)-2-benzamido-4-methylsulfanylbutanoate (CID 40882862) is [2-(4-bromophenyl)-2-oxoethyl] (2S)-2-benzamido-4-methylsulfanylbutanoate.
What is the SMILES notation for [2-(4-bromophenyl)-2-oxoethyl] (2S)-2-benzamido-4-methylsulfanylbutanoate?
The canonical SMILES for [2-(4-bromophenyl)-2-oxoethyl] (2S)-2-benzamido-4-methylsulfanylbutanoate is CSCC[C@H](NC(=O)c1ccccc1)C(=O)OCC(=O)c1ccc(Br)cc1.
What is the InChIKey of [2-(4-bromophenyl)-2-oxoethyl] (2S)-2-benzamido-4-methylsulfanylbutanoate?
The InChIKey is PHQWTARCLQQMIX-KRWDZBQOSA-N. The full InChI is InChI=1S/C20H20BrNO4S/c1-27-12-11-17(22-19(24)15-5-3-2-4-6-15)20(25)26-13-18(23)14-7-9-16(21)10-8-14/h2-10,17H,11-13H2,1H3,(H,22,24)/t17-/m0/s1.
What are the key properties of [2-(4-bromophenyl)-2-oxoethyl] (2S)-2-benzamido-4-methylsulfanylbutanoate?
[2-(4-bromophenyl)-2-oxoethyl] (2S)-2-benzamido-4-methylsulfanylbutanoate has a molecular weight of 450.35 g/mol, XLogP of 3.73, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4-bromophenyl)-2-oxoethyl] (2S)-2-benzamido-4-methylsulfanylbutanoate is sourced from PubChem (CID 40882862), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).