(2-bromo-4-fluorophenyl)methyl 4-methylsulfanyl-2-[(2-phenoxyacetyl)amino]butanoate

C20H21BrFNO4S — CID 16599824

IUPAC(2-bromo-4-fluorophenyl)methyl 4-methylsulfanyl-2-[(2-phenoxyacetyl)amino]butanoate
SMILESCSCCC(NC(=O)COc1ccccc1)C(=O)OCc1ccc(F)cc1Br
InChIInChI=1S/C20H21BrFNO4S/c1-28-10-9-18(23-19(24)13-26-16-5-3-2-4-6-16)20(25)27-12-14-7-8-15(22)11-17(14)21/h2-8,11,18H,9-10,12-13H2,1H3,(H,23,24)
InChIKeyWXSKKWPIAACNAI-UHFFFAOYSA-N
MW470.36 g/mol
LogP3.95
Rot. Bonds10

About (2-bromo-4-fluorophenyl)methyl 4-methylsulfanyl-2-[(2-phenoxyacetyl)amino]butanoate

(2-bromo-4-fluorophenyl)methyl 4-methylsulfanyl-2-[(2-phenoxyacetyl)amino]butanoate (PubChem CID 16599824) has the molecular formula C20H21BrFNO4S and a molecular weight of 470.36 g/mol. Its IUPAC name is (2-bromo-4-fluorophenyl)methyl 4-methylsulfanyl-2-[(2-phenoxyacetyl)amino]butanoate.

Molecular Properties

Compound Name(2-bromo-4-fluorophenyl)methyl 4-methylsulfanyl-2-[(2-phenoxyacetyl)amino]butanoate
PubChem CID16599824
Molecular FormulaC20H21BrFNO4S
Molecular Weight470.36 g/mol
Exact Mass469.04
IUPAC Name(2-bromo-4-fluorophenyl)methyl 4-methylsulfanyl-2-[(2-phenoxyacetyl)amino]butanoate
SMILESCSCCC(NC(=O)COc1ccccc1)C(=O)OCc1ccc(F)cc1Br
InChIInChI=1S/C20H21BrFNO4S/c1-28-10-9-18(23-19(24)13-26-16-5-3-2-4-6-16)20(25)27-12-14-7-8-15(22)11-17(14)21/h2-8,11,18H,9-10,12-13H2,1H3,(H,23,24)
InChIKeyWXSKKWPIAACNAI-UHFFFAOYSA-N
XLogP3.95
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.36
LogP ≤ 53.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (2-bromo-4-fluorophenyl)methyl 4-methylsulfanyl-2-[(2-phenoxyacetyl)amino]butanoate with MolForge

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Related Compounds

[2-(4-fluorophenyl)-2-oxoethyl] (2R)-4-methylsulfanyl-2-[(2-phenoxyacetyl)amino]butanoate
CID 7570423
(4-methylsulfanylphenyl)methyl (2R)-4-methylsulfanyl-2-[(2-phenoxyacetyl)amino]butanoate
CID 7570446
(4-chlorophenyl)methyl (2S)-4-methylsulfanyl-2-[(2-phenoxyacetyl)amino]butanoate
CID 7570415
(3,3-dimethyl-2-oxobutyl) (2S)-4-methylsulfanyl-2-[(2-phenoxyacetyl)amino]butanoate
CID 7909523
[2-(ethoxycarbonylamino)-2-oxoethyl] (2R)-4-methylsulfanyl-2-[(2-phenoxyacetyl)amino]butanoate
CID 40674043
(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
(2R)-2-[[2-(4-bromophenoxy)acetyl]amino]-4-methylsulfanylbutanoic acid
CID 104906151
N-[(2S)-1-(2-benzoylhydrazinyl)-4-methylsulfanyl-1-oxobutan-2-yl]-2-phenoxyacetamide
CID 7969182
(2S)-N-benzyl-4-methylsulfanyl-2-[(2-phenoxyacetyl)amino]butanamide
CID 2598054
(2R)-N-[(2-methylphenyl)methyl]-4-methylsulfanyl-2-[(2-phenoxyacetyl)amino]butanamide
CID 9104887
1-(2-bromo-4-fluorophenyl)-3-phenoxypropan-2-one
CID 62717383

Frequently Asked Questions

What is the IUPAC name of (2-bromo-4-fluorophenyl)methyl 4-methylsulfanyl-2-[(2-phenoxyacetyl)amino]butanoate?
The IUPAC name of (2-bromo-4-fluorophenyl)methyl 4-methylsulfanyl-2-[(2-phenoxyacetyl)amino]butanoate (CID 16599824) is (2-bromo-4-fluorophenyl)methyl 4-methylsulfanyl-2-[(2-phenoxyacetyl)amino]butanoate.
What is the SMILES notation for (2-bromo-4-fluorophenyl)methyl 4-methylsulfanyl-2-[(2-phenoxyacetyl)amino]butanoate?
The canonical SMILES for (2-bromo-4-fluorophenyl)methyl 4-methylsulfanyl-2-[(2-phenoxyacetyl)amino]butanoate is CSCCC(NC(=O)COc1ccccc1)C(=O)OCc1ccc(F)cc1Br.
What is the InChIKey of (2-bromo-4-fluorophenyl)methyl 4-methylsulfanyl-2-[(2-phenoxyacetyl)amino]butanoate?
The InChIKey is WXSKKWPIAACNAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21BrFNO4S/c1-28-10-9-18(23-19(24)13-26-16-5-3-2-4-6-16)20(25)27-12-14-7-8-15(22)11-17(14)21/h2-8,11,18H,9-10,12-13H2,1H3,(H,23,24).
What are the key properties of (2-bromo-4-fluorophenyl)methyl 4-methylsulfanyl-2-[(2-phenoxyacetyl)amino]butanoate?
(2-bromo-4-fluorophenyl)methyl 4-methylsulfanyl-2-[(2-phenoxyacetyl)amino]butanoate has a molecular weight of 470.36 g/mol, XLogP of 3.95, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2-bromo-4-fluorophenyl)methyl 4-methylsulfanyl-2-[(2-phenoxyacetyl)amino]butanoate is sourced from PubChem (CID 16599824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).