[(2S)-1-oxo-1-(2,4,6-trimethylanilino)propan-2-yl] 2-(2-fluorophenyl)sulfanylacetate

C20H22FNO3S — CID 7355287

IUPAC[(2S)-1-oxo-1-(2,4,6-trimethylanilino)propan-2-yl] 2-(2-fluorophenyl)sulfanylacetate
SMILESCc1cc(C)c(NC(=O)[C@H](C)OC(=O)CSc2ccccc2F)c(C)c1
InChIInChI=1S/C20H22FNO3S/c1-12-9-13(2)19(14(3)10-12)22-20(24)15(4)25-18(23)11-26-17-8-6-5-7-16(17)21/h5-10,15H,11H2,1-4H3,(H,22,24)/t15-/m0/s1
InChIKeyMDNIMVVOFRTGJK-HNNXBMFYSA-N
MW375.47 g/mol
LogP4.41
Rot. Bonds6

About [(2S)-1-oxo-1-(2,4,6-trimethylanilino)propan-2-yl] 2-(2-fluorophenyl)sulfanylacetate

[(2S)-1-oxo-1-(2,4,6-trimethylanilino)propan-2-yl] 2-(2-fluorophenyl)sulfanylacetate (PubChem CID 7355287) has the molecular formula C20H22FNO3S and a molecular weight of 375.47 g/mol. Its IUPAC name is [(2S)-1-oxo-1-(2,4,6-trimethylanilino)propan-2-yl] 2-(2-fluorophenyl)sulfanylacetate.

Molecular Properties

Compound Name[(2S)-1-oxo-1-(2,4,6-trimethylanilino)propan-2-yl] 2-(2-fluorophenyl)sulfanylacetate
PubChem CID7355287
Molecular FormulaC20H22FNO3S
Molecular Weight375.47 g/mol
Exact Mass375.13
IUPAC Name[(2S)-1-oxo-1-(2,4,6-trimethylanilino)propan-2-yl] 2-(2-fluorophenyl)sulfanylacetate
SMILESCc1cc(C)c(NC(=O)[C@H](C)OC(=O)CSc2ccccc2F)c(C)c1
InChIInChI=1S/C20H22FNO3S/c1-12-9-13(2)19(14(3)10-12)22-20(24)15(4)25-18(23)11-26-17-8-6-5-7-16(17)21/h5-10,15H,11H2,1-4H3,(H,22,24)/t15-/m0/s1
InChIKeyMDNIMVVOFRTGJK-HNNXBMFYSA-N
XLogP4.41
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.47
LogP ≤ 54.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze [(2S)-1-oxo-1-(2,4,6-trimethylanilino)propan-2-yl] 2-(2-fluorophenyl)sulfanylacetate with MolForge

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Related Compounds

[2-(2-Methylanilino)-2-oxoethyl] 3-phenylsulfanylpropanoate
CID 2433040
2-Oxo-2-[(2,4,6-trimethylphenyl)amino]ethyl thiophen-3-ylacetate
CID 2354782
[2-Oxo-2-(2,4,6-trimethylanilino)ethyl] 2-(4-bromo-2-methylphenyl)sulfanylacetate
CID 2642206
[1-(4-Acetamidoanilino)-1-oxopropan-2-yl] 2-[2-(4-methylanilino)-2-oxoethyl]sulfanylpropanoate
CID 24981565
[1-Oxo-1-(4-sulfamoylanilino)propan-2-yl] 2-[2-(2,4-dimethylanilino)-2-oxoethyl]sulfanylacetate
CID 24982863
[2-Oxo-2-[2-(trifluoromethyl)anilino]ethyl] 2-(3,4-dimethylphenyl)sulfanylacetate
CID 25163598
[1-(4-Methylanilino)-1-oxopropan-2-yl] 2-phenylsulfanylacetate
CID 4385553
[2-(2-Ethyl-6-methylanilino)-2-oxoethyl] 2-benzylsulfanylacetate
CID 8902785
[2-(2,3-Dimethylanilino)-2-oxoethyl] 2-phenylsulfanylacetate
CID 2616578
[2-(5-Fluoro-2-methylanilino)-2-oxoethyl] 3-(4-methylphenyl)sulfonylpropanoate
CID 9119695
[1-(2-Methylanilino)-1-oxopropan-2-yl] 2-[2-(4-methylanilino)-2-oxoethyl]sulfanylacetate
CID 25162012
[2-oxo-2-(2,4,6-trimethylanilino)ethyl] (E)-3-thiophen-2-ylprop-2-enoate
CID 2391381

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-oxo-1-(2,4,6-trimethylanilino)propan-2-yl] 2-(2-fluorophenyl)sulfanylacetate?
The IUPAC name of [(2S)-1-oxo-1-(2,4,6-trimethylanilino)propan-2-yl] 2-(2-fluorophenyl)sulfanylacetate (CID 7355287) is [(2S)-1-oxo-1-(2,4,6-trimethylanilino)propan-2-yl] 2-(2-fluorophenyl)sulfanylacetate.
What is the SMILES notation for [(2S)-1-oxo-1-(2,4,6-trimethylanilino)propan-2-yl] 2-(2-fluorophenyl)sulfanylacetate?
The canonical SMILES for [(2S)-1-oxo-1-(2,4,6-trimethylanilino)propan-2-yl] 2-(2-fluorophenyl)sulfanylacetate is Cc1cc(C)c(NC(=O)[C@H](C)OC(=O)CSc2ccccc2F)c(C)c1.
What is the InChIKey of [(2S)-1-oxo-1-(2,4,6-trimethylanilino)propan-2-yl] 2-(2-fluorophenyl)sulfanylacetate?
The InChIKey is MDNIMVVOFRTGJK-HNNXBMFYSA-N. The full InChI is InChI=1S/C20H22FNO3S/c1-12-9-13(2)19(14(3)10-12)22-20(24)15(4)25-18(23)11-26-17-8-6-5-7-16(17)21/h5-10,15H,11H2,1-4H3,(H,22,24)/t15-/m0/s1.
What are the key properties of [(2S)-1-oxo-1-(2,4,6-trimethylanilino)propan-2-yl] 2-(2-fluorophenyl)sulfanylacetate?
[(2S)-1-oxo-1-(2,4,6-trimethylanilino)propan-2-yl] 2-(2-fluorophenyl)sulfanylacetate has a molecular weight of 375.47 g/mol, XLogP of 4.41, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-oxo-1-(2,4,6-trimethylanilino)propan-2-yl] 2-(2-fluorophenyl)sulfanylacetate is sourced from PubChem (CID 7355287), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).