[(2R)-1-(3,4-dimethylphenyl)-1-oxopropan-2-yl] 3-(4-methylphenyl)sulfonylpropanoate

C21H24O5S — CID 7168624

IUPAC[(2R)-1-(3,4-dimethylphenyl)-1-oxopropan-2-yl] 3-(4-methylphenyl)sulfonylpropanoate
SMILESCc1ccc(S(=O)(=O)CCC(=O)O[C@H](C)C(=O)c2ccc(C)c(C)c2)cc1
InChIInChI=1S/C21H24O5S/c1-14-5-9-19(10-6-14)27(24,25)12-11-20(22)26-17(4)21(23)18-8-7-15(2)16(3)13-18/h5-10,13,17H,11-12H2,1-4H3/t17-/m1/s1
InChIKeyDINHGWZLTQWQFC-QGZVFWFLSA-N
MW388.49 g/mol
LogP3.59
Rot. Bonds7

About [(2R)-1-(3,4-dimethylphenyl)-1-oxopropan-2-yl] 3-(4-methylphenyl)sulfonylpropanoate

[(2R)-1-(3,4-dimethylphenyl)-1-oxopropan-2-yl] 3-(4-methylphenyl)sulfonylpropanoate (PubChem CID 7168624) has the molecular formula C21H24O5S and a molecular weight of 388.49 g/mol. Its IUPAC name is [(2R)-1-(3,4-dimethylphenyl)-1-oxopropan-2-yl] 3-(4-methylphenyl)sulfonylpropanoate.

Molecular Properties

Compound Name[(2R)-1-(3,4-dimethylphenyl)-1-oxopropan-2-yl] 3-(4-methylphenyl)sulfonylpropanoate
PubChem CID7168624
Molecular FormulaC21H24O5S
Molecular Weight388.49 g/mol
Exact Mass388.13
IUPAC Name[(2R)-1-(3,4-dimethylphenyl)-1-oxopropan-2-yl] 3-(4-methylphenyl)sulfonylpropanoate
SMILESCc1ccc(S(=O)(=O)CCC(=O)O[C@H](C)C(=O)c2ccc(C)c(C)c2)cc1
InChIInChI=1S/C21H24O5S/c1-14-5-9-19(10-6-14)27(24,25)12-11-20(22)26-17(4)21(23)18-8-7-15(2)16(3)13-18/h5-10,13,17H,11-12H2,1-4H3/t17-/m1/s1
InChIKeyDINHGWZLTQWQFC-QGZVFWFLSA-N
XLogP3.59
TPSA77.51 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.49
LogP ≤ 53.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

[1-(4-acetamidophenyl)-1-oxopropan-2-yl] 3-(4-methylphenyl)sulfonylpropanoate
CID 42897870
[(2S)-1-amino-1-oxopropan-2-yl] 3-(4-methylphenyl)sulfonylpropanoate
CID 7168654
[1-(3,4-dimethylphenyl)-1-oxopropan-2-yl] 3-[(4-chlorophenyl)sulfonylamino]propanoate
CID 42899370
[(2R)-1-(4-methylphenyl)-1-oxopropan-2-yl] 2-[(4-methylphenyl)sulfonylamino]acetate
CID 2596265
[(2R)-1-(4-methoxyphenyl)-1-oxopropan-2-yl] 3-[(3,4-dimethylphenyl)sulfonylamino]propanoate
CID 7234424
1-(3,4-dimethylphenyl)-2-(3-methylbut-3-enoxy)propan-1-one
CID 114470354
[1-(4-methylphenyl)-1-oxopropan-2-yl] 3-[(4-acetamidophenyl)sulfonylamino]propanoate
CID 24817979
[(2R)-1-(4-methoxyphenyl)-1-oxopropan-2-yl] 3-[(4-methylphenyl)sulfonylamino]propanoate
CID 7168409
[(2R)-1-(2-methyl-1H-indol-3-yl)-1-oxopropan-2-yl] 3-(4-methylphenyl)sulfonylpropanoate
CID 2081390
[(2R)-1-(3,4-dimethylphenyl)-1-oxopropan-2-yl] 3-(3,4,5-trimethoxyphenyl)propanoate
CID 8019241
[(2R)-1-[[(1R)-1-(4-fluorophenyl)ethyl]amino]-1-oxopropan-2-yl] 3-(4-methylphenyl)sulfonylpropanoate
CID 39880816
[1-(3,4-dimethylphenyl)-1-oxopropan-2-yl] 4-(1,3-dioxoisoindol-2-yl)butanoate
CID 42968942

Frequently Asked Questions

What is the IUPAC name of [(2R)-1-(3,4-dimethylphenyl)-1-oxopropan-2-yl] 3-(4-methylphenyl)sulfonylpropanoate?
The IUPAC name of [(2R)-1-(3,4-dimethylphenyl)-1-oxopropan-2-yl] 3-(4-methylphenyl)sulfonylpropanoate (CID 7168624) is [(2R)-1-(3,4-dimethylphenyl)-1-oxopropan-2-yl] 3-(4-methylphenyl)sulfonylpropanoate.
What is the SMILES notation for [(2R)-1-(3,4-dimethylphenyl)-1-oxopropan-2-yl] 3-(4-methylphenyl)sulfonylpropanoate?
The canonical SMILES for [(2R)-1-(3,4-dimethylphenyl)-1-oxopropan-2-yl] 3-(4-methylphenyl)sulfonylpropanoate is Cc1ccc(S(=O)(=O)CCC(=O)O[C@H](C)C(=O)c2ccc(C)c(C)c2)cc1.
What is the InChIKey of [(2R)-1-(3,4-dimethylphenyl)-1-oxopropan-2-yl] 3-(4-methylphenyl)sulfonylpropanoate?
The InChIKey is DINHGWZLTQWQFC-QGZVFWFLSA-N. The full InChI is InChI=1S/C21H24O5S/c1-14-5-9-19(10-6-14)27(24,25)12-11-20(22)26-17(4)21(23)18-8-7-15(2)16(3)13-18/h5-10,13,17H,11-12H2,1-4H3/t17-/m1/s1.
What are the key properties of [(2R)-1-(3,4-dimethylphenyl)-1-oxopropan-2-yl] 3-(4-methylphenyl)sulfonylpropanoate?
[(2R)-1-(3,4-dimethylphenyl)-1-oxopropan-2-yl] 3-(4-methylphenyl)sulfonylpropanoate has a molecular weight of 388.49 g/mol, XLogP of 3.59, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-1-(3,4-dimethylphenyl)-1-oxopropan-2-yl] 3-(4-methylphenyl)sulfonylpropanoate is sourced from PubChem (CID 7168624), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).