[(2S)-2-methyl-1-(4-methylsulfonylphenyl)-1-oxobutan-2-yl] 2-propan-2-yloxyacetate

C17H24O6S — CID 11360278

IUPAC[(2S)-2-methyl-1-(4-methylsulfonylphenyl)-1-oxobutan-2-yl] 2-propan-2-yloxyacetate
SMILESCC[C@](C)(OC(=O)COC(C)C)C(=O)c1ccc(S(C)(=O)=O)cc1
InChIInChI=1S/C17H24O6S/c1-6-17(4,23-15(18)11-22-12(2)3)16(19)13-7-9-14(10-8-13)24(5,20)21/h7-10,12H,6,11H2,1-5H3/t17-/m0/s1
InChIKeyCPSXNXMVSHGLAF-KRWDZBQOSA-N
MW356.44 g/mol
LogP2.41
Rot. Bonds8

About [(2S)-2-methyl-1-(4-methylsulfonylphenyl)-1-oxobutan-2-yl] 2-propan-2-yloxyacetate

[(2S)-2-methyl-1-(4-methylsulfonylphenyl)-1-oxobutan-2-yl] 2-propan-2-yloxyacetate (PubChem CID 11360278) has the molecular formula C17H24O6S and a molecular weight of 356.44 g/mol. Its IUPAC name is [(2S)-2-methyl-1-(4-methylsulfonylphenyl)-1-oxobutan-2-yl] 2-propan-2-yloxyacetate.

Molecular Properties

Compound Name[(2S)-2-methyl-1-(4-methylsulfonylphenyl)-1-oxobutan-2-yl] 2-propan-2-yloxyacetate
PubChem CID11360278
Molecular FormulaC17H24O6S
Molecular Weight356.44 g/mol
Exact Mass356.13
IUPAC Name[(2S)-2-methyl-1-(4-methylsulfonylphenyl)-1-oxobutan-2-yl] 2-propan-2-yloxyacetate
SMILESCC[C@](C)(OC(=O)COC(C)C)C(=O)c1ccc(S(C)(=O)=O)cc1
InChIInChI=1S/C17H24O6S/c1-6-17(4,23-15(18)11-22-12(2)3)16(19)13-7-9-14(10-8-13)24(5,20)21/h7-10,12H,6,11H2,1-5H3/t17-/m0/s1
InChIKeyCPSXNXMVSHGLAF-KRWDZBQOSA-N
XLogP2.41
TPSA86.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.44
LogP ≤ 52.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

[2-methyl-1-(4-methylsulfonylphenyl)-1-oxobutan-2-yl] 2-chloroacetate
CID 22114231
deuterium monohydride;[(2S)-2-methyl-1-(4-methylsulfanylphenyl)-1-oxobutan-2-yl] 2-propan-2-yloxyacetate
CID 159960691
(E)-4-[(E)-4-[(E)-1-carboxy-3-methyl-2-(4-methylsulfonylphenyl)-1-propan-2-yloxypent-1-en-3-yl]oxy-4-oxobut-2-enoyl]oxy-4-methyl-3-(4-methylsulfonylphenyl)-2-propan-2-yloxyhex-2-enoic acid
CID 11764354
2-methyl-1-(4-methylsulfonylphenyl)propan-1-one
CID 11229875
3-bromo-2-methyl-1-(4-methylsulfonylphenyl)propan-1-one
CID 57009110
2-methylpropyl 4-methylsulfonylbenzoate
CID 19433711
2-(aminomethyl)-2-chloro-3-(4-methylsulfonylphenyl)-3-oxopropanoic acid
CID 68606098
ethyl 3-(methylamino)-3-(4-methylsulfonylphenyl)butanoate
CID 65236567
2-ethoxy-2-methyl-1-phenylbutan-1-one
CID 116746857
(2-methoxy-2-oxoethyl) 4-methylsulfonylbenzoate
CID 42404573
4-(2-propan-2-yloxyethylsulfamoyl)benzoic acid
CID 113449953
N-(3,3-dimethylbutan-2-yl)-N-methyl-4-methylsulfonylbenzamide
CID 42951899

Frequently Asked Questions

What is the IUPAC name of [(2S)-2-methyl-1-(4-methylsulfonylphenyl)-1-oxobutan-2-yl] 2-propan-2-yloxyacetate?
The IUPAC name of [(2S)-2-methyl-1-(4-methylsulfonylphenyl)-1-oxobutan-2-yl] 2-propan-2-yloxyacetate (CID 11360278) is [(2S)-2-methyl-1-(4-methylsulfonylphenyl)-1-oxobutan-2-yl] 2-propan-2-yloxyacetate.
What is the SMILES notation for [(2S)-2-methyl-1-(4-methylsulfonylphenyl)-1-oxobutan-2-yl] 2-propan-2-yloxyacetate?
The canonical SMILES for [(2S)-2-methyl-1-(4-methylsulfonylphenyl)-1-oxobutan-2-yl] 2-propan-2-yloxyacetate is CC[C@](C)(OC(=O)COC(C)C)C(=O)c1ccc(S(C)(=O)=O)cc1.
What is the InChIKey of [(2S)-2-methyl-1-(4-methylsulfonylphenyl)-1-oxobutan-2-yl] 2-propan-2-yloxyacetate?
The InChIKey is CPSXNXMVSHGLAF-KRWDZBQOSA-N. The full InChI is InChI=1S/C17H24O6S/c1-6-17(4,23-15(18)11-22-12(2)3)16(19)13-7-9-14(10-8-13)24(5,20)21/h7-10,12H,6,11H2,1-5H3/t17-/m0/s1.
What are the key properties of [(2S)-2-methyl-1-(4-methylsulfonylphenyl)-1-oxobutan-2-yl] 2-propan-2-yloxyacetate?
[(2S)-2-methyl-1-(4-methylsulfonylphenyl)-1-oxobutan-2-yl] 2-propan-2-yloxyacetate has a molecular weight of 356.44 g/mol, XLogP of 2.41, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-2-methyl-1-(4-methylsulfonylphenyl)-1-oxobutan-2-yl] 2-propan-2-yloxyacetate is sourced from PubChem (CID 11360278), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).