(2-amino-2-oxo-1-phenylethyl) 2-(4-bromo-2,5-dimethylphenyl)sulfanylacetate

C18H18BrNO3S — CID 16581774

IUPAC(2-amino-2-oxo-1-phenylethyl) 2-(4-bromo-2,5-dimethylphenyl)sulfanylacetate
SMILESCc1cc(SCC(=O)OC(C(N)=O)c2ccccc2)c(C)cc1Br
InChIInChI=1S/C18H18BrNO3S/c1-11-9-15(12(2)8-14(11)19)24-10-16(21)23-17(18(20)22)13-6-4-3-5-7-13/h3-9,17H,10H2,1-2H3,(H2,20,22)
InChIKeyKJBKIFOUANCMLG-UHFFFAOYSA-N
MW408.32 g/mol
LogP3.93
Rot. Bonds6

About (2-amino-2-oxo-1-phenylethyl) 2-(4-bromo-2,5-dimethylphenyl)sulfanylacetate

(2-amino-2-oxo-1-phenylethyl) 2-(4-bromo-2,5-dimethylphenyl)sulfanylacetate (PubChem CID 16581774) has the molecular formula C18H18BrNO3S and a molecular weight of 408.32 g/mol. Its IUPAC name is (2-amino-2-oxo-1-phenylethyl) 2-(4-bromo-2,5-dimethylphenyl)sulfanylacetate.

Molecular Properties

Compound Name(2-amino-2-oxo-1-phenylethyl) 2-(4-bromo-2,5-dimethylphenyl)sulfanylacetate
PubChem CID16581774
Molecular FormulaC18H18BrNO3S
Molecular Weight408.32 g/mol
Exact Mass407.02
IUPAC Name(2-amino-2-oxo-1-phenylethyl) 2-(4-bromo-2,5-dimethylphenyl)sulfanylacetate
SMILESCc1cc(SCC(=O)OC(C(N)=O)c2ccccc2)c(C)cc1Br
InChIInChI=1S/C18H18BrNO3S/c1-11-9-15(12(2)8-14(11)19)24-10-16(21)23-17(18(20)22)13-6-4-3-5-7-13/h3-9,17H,10H2,1-2H3,(H2,20,22)
InChIKeyKJBKIFOUANCMLG-UHFFFAOYSA-N
XLogP3.93
TPSA69.39 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.32
LogP ≤ 53.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(2-amino-2-oxo-1-phenylethyl) 2-(2,5-dimethylphenyl)sulfanylacetate
CID 16595248
(2-cyanophenyl)methyl 2-(4-bromo-2,5-dimethylphenyl)sulfanylacetate
CID 7505811
[2-[(2-methoxyphenyl)methylamino]-2-oxoethyl] 2-(4-bromo-2,5-dimethylphenyl)sulfanylacetate
CID 16540034
N-[2-[[2-(4-bromo-2,5-dimethylphenyl)sulfanylacetyl]amino]ethyl]benzamide
CID 38202282
[2-(methylcarbamoylamino)-2-oxoethyl] 2-(4-bromo-2,5-dimethylphenyl)sulfanylacetate
CID 5125837
[(2R)-1-amino-1-oxopropan-2-yl] 2-(2-methylphenyl)sulfanylacetate
CID 2571153
[2-[4-(methylcarbamoyl)anilino]-2-oxoethyl] 2-(4-bromo-2,5-dimethylphenyl)sulfanylacetate
CID 46673767
(2-amino-2-oxo-1-phenylethyl) 2-(3-bromophenoxy)acetate
CID 16595671
[2-(2-methoxyethylamino)-2-oxoethyl] 2-(4-bromo-2,5-dimethylphenyl)sulfanylacetate
CID 2626406
2-(4-bromo-2,5-dimethylphenyl)sulfanyl-N-(2-hydroxyethyl)-N-propan-2-ylacetamide
CID 43573336
(2-amino-2-oxo-1-phenylethyl) 2-(2-methoxy-5-methylphenyl)acetate
CID 47017673
2-(4-bromo-2,5-dimethylphenyl)sulfanyl-N-pyridin-2-ylacetamide
CID 154775237

Frequently Asked Questions

What is the IUPAC name of (2-amino-2-oxo-1-phenylethyl) 2-(4-bromo-2,5-dimethylphenyl)sulfanylacetate?
The IUPAC name of (2-amino-2-oxo-1-phenylethyl) 2-(4-bromo-2,5-dimethylphenyl)sulfanylacetate (CID 16581774) is (2-amino-2-oxo-1-phenylethyl) 2-(4-bromo-2,5-dimethylphenyl)sulfanylacetate.
What is the SMILES notation for (2-amino-2-oxo-1-phenylethyl) 2-(4-bromo-2,5-dimethylphenyl)sulfanylacetate?
The canonical SMILES for (2-amino-2-oxo-1-phenylethyl) 2-(4-bromo-2,5-dimethylphenyl)sulfanylacetate is Cc1cc(SCC(=O)OC(C(N)=O)c2ccccc2)c(C)cc1Br.
What is the InChIKey of (2-amino-2-oxo-1-phenylethyl) 2-(4-bromo-2,5-dimethylphenyl)sulfanylacetate?
The InChIKey is KJBKIFOUANCMLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18BrNO3S/c1-11-9-15(12(2)8-14(11)19)24-10-16(21)23-17(18(20)22)13-6-4-3-5-7-13/h3-9,17H,10H2,1-2H3,(H2,20,22).
What are the key properties of (2-amino-2-oxo-1-phenylethyl) 2-(4-bromo-2,5-dimethylphenyl)sulfanylacetate?
(2-amino-2-oxo-1-phenylethyl) 2-(4-bromo-2,5-dimethylphenyl)sulfanylacetate has a molecular weight of 408.32 g/mol, XLogP of 3.93, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2-amino-2-oxo-1-phenylethyl) 2-(4-bromo-2,5-dimethylphenyl)sulfanylacetate is sourced from PubChem (CID 16581774), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).