[(2R)-1-(2,6-dimethylanilino)-1-oxopropan-2-yl] 2-(2,4-dimethylphenyl)sulfanylacetate

C21H25NO3S — CID 8977161

IUPAC[(2R)-1-(2,6-dimethylanilino)-1-oxopropan-2-yl] 2-(2,4-dimethylphenyl)sulfanylacetate
SMILESCc1ccc(SCC(=O)O[C@H](C)C(=O)Nc2c(C)cccc2C)c(C)c1
InChIInChI=1S/C21H25NO3S/c1-13-9-10-18(16(4)11-13)26-12-19(23)25-17(5)21(24)22-20-14(2)7-6-8-15(20)3/h6-11,17H,12H2,1-5H3,(H,22,24)/t17-/m1/s1
InChIKeyDPQZHMYZFQPKFJ-QGZVFWFLSA-N
MW371.50 g/mol
LogP4.58
Rot. Bonds6

About [(2R)-1-(2,6-dimethylanilino)-1-oxopropan-2-yl] 2-(2,4-dimethylphenyl)sulfanylacetate

[(2R)-1-(2,6-dimethylanilino)-1-oxopropan-2-yl] 2-(2,4-dimethylphenyl)sulfanylacetate (PubChem CID 8977161) has the molecular formula C21H25NO3S and a molecular weight of 371.50 g/mol. Its IUPAC name is [(2R)-1-(2,6-dimethylanilino)-1-oxopropan-2-yl] 2-(2,4-dimethylphenyl)sulfanylacetate.

Molecular Properties

Compound Name[(2R)-1-(2,6-dimethylanilino)-1-oxopropan-2-yl] 2-(2,4-dimethylphenyl)sulfanylacetate
PubChem CID8977161
Molecular FormulaC21H25NO3S
Molecular Weight371.50 g/mol
Exact Mass371.16
IUPAC Name[(2R)-1-(2,6-dimethylanilino)-1-oxopropan-2-yl] 2-(2,4-dimethylphenyl)sulfanylacetate
SMILESCc1ccc(SCC(=O)O[C@H](C)C(=O)Nc2c(C)cccc2C)c(C)c1
InChIInChI=1S/C21H25NO3S/c1-13-9-10-18(16(4)11-13)26-12-19(23)25-17(5)21(24)22-20-14(2)7-6-8-15(20)3/h6-11,17H,12H2,1-5H3,(H,22,24)/t17-/m1/s1
InChIKeyDPQZHMYZFQPKFJ-QGZVFWFLSA-N
XLogP4.58
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.50
LogP ≤ 54.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

[(2S)-1-oxo-1-(2,4,6-trimethylanilino)propan-2-yl] 2-(2-methylphenyl)sulfanylacetate
CID 7229618
[(2S)-1-(benzylamino)-1-oxopropan-2-yl] 2-(2,4-dimethylphenyl)sulfanylacetate
CID 7352842
[(2R)-1-(2,6-dimethylanilino)-1-oxopropan-2-yl] 2-(4-methoxyphenyl)sulfanylacetate
CID 8999030
[(2R)-1-(5-chloro-2-methoxyanilino)-1-oxopropan-2-yl] 2-(2,4-dimethylphenyl)sulfanylacetate
CID 7352846
(2S)-N-(2,6-dimethylphenyl)-2-(2,4-dimethylphenyl)sulfanylpropanamide
CID 8734738
[1-(2,6-dimethylanilino)-1-oxopropan-2-yl] 2,4,6-trimethylbenzoate
CID 18169674
[1-(2,6-dimethylanilino)-1-oxopropan-2-yl] 2-[(4-methylphenyl)sulfonylamino]acetate
CID 46617584
[(2R)-1-(2,6-dimethylanilino)-1-oxopropan-2-yl] 2-(thiophen-2-ylmethylsulfanyl)acetate
CID 8945648
[(2S)-1-[[(3R)-1,1-dioxothiolan-3-yl]amino]-1-oxopropan-2-yl] 2-(2,4-dimethylphenyl)sulfanylacetate
CID 8976989
[(2R)-1-[[(3R)-1,1-dioxothiolan-3-yl]amino]-1-oxopropan-2-yl] 2-(2,4-dimethylphenyl)sulfanylacetate
CID 8976996
[1-oxo-1-[(1,3,5-trimethylpyrazol-4-yl)amino]propan-2-yl] 2-(4-bromo-2-methylphenyl)sulfanylacetate
CID 55405137
[(2S)-1-(2,6-dimethylanilino)-1-oxopropan-2-yl] 2-[(2R)-1-[(5-methyl-1,2-oxazol-3-yl)amino]-1-oxopropan-2-yl]sulfanylacetate
CID 8858502

Frequently Asked Questions

What is the IUPAC name of [(2R)-1-(2,6-dimethylanilino)-1-oxopropan-2-yl] 2-(2,4-dimethylphenyl)sulfanylacetate?
The IUPAC name of [(2R)-1-(2,6-dimethylanilino)-1-oxopropan-2-yl] 2-(2,4-dimethylphenyl)sulfanylacetate (CID 8977161) is [(2R)-1-(2,6-dimethylanilino)-1-oxopropan-2-yl] 2-(2,4-dimethylphenyl)sulfanylacetate.
What is the SMILES notation for [(2R)-1-(2,6-dimethylanilino)-1-oxopropan-2-yl] 2-(2,4-dimethylphenyl)sulfanylacetate?
The canonical SMILES for [(2R)-1-(2,6-dimethylanilino)-1-oxopropan-2-yl] 2-(2,4-dimethylphenyl)sulfanylacetate is Cc1ccc(SCC(=O)O[C@H](C)C(=O)Nc2c(C)cccc2C)c(C)c1.
What is the InChIKey of [(2R)-1-(2,6-dimethylanilino)-1-oxopropan-2-yl] 2-(2,4-dimethylphenyl)sulfanylacetate?
The InChIKey is DPQZHMYZFQPKFJ-QGZVFWFLSA-N. The full InChI is InChI=1S/C21H25NO3S/c1-13-9-10-18(16(4)11-13)26-12-19(23)25-17(5)21(24)22-20-14(2)7-6-8-15(20)3/h6-11,17H,12H2,1-5H3,(H,22,24)/t17-/m1/s1.
What are the key properties of [(2R)-1-(2,6-dimethylanilino)-1-oxopropan-2-yl] 2-(2,4-dimethylphenyl)sulfanylacetate?
[(2R)-1-(2,6-dimethylanilino)-1-oxopropan-2-yl] 2-(2,4-dimethylphenyl)sulfanylacetate has a molecular weight of 371.50 g/mol, XLogP of 4.58, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-1-(2,6-dimethylanilino)-1-oxopropan-2-yl] 2-(2,4-dimethylphenyl)sulfanylacetate is sourced from PubChem (CID 8977161), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).