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

C20H22FNO3S — CID 7355284

IUPAC[(2R)-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-/m1/s1
InChIKeyMDNIMVVOFRTGJK-OAHLLOKOSA-N
MW375.47 g/mol
LogP4.41
Rot. Bonds6

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

[(2R)-1-oxo-1-(2,4,6-trimethylanilino)propan-2-yl] 2-(2-fluorophenyl)sulfanylacetate (PubChem CID 7355284) has the molecular formula C20H22FNO3S and a molecular weight of 375.47 g/mol. Its IUPAC name is [(2R)-1-oxo-1-(2,4,6-trimethylanilino)propan-2-yl] 2-(2-fluorophenyl)sulfanylacetate.

Molecular Properties

Compound Name[(2R)-1-oxo-1-(2,4,6-trimethylanilino)propan-2-yl] 2-(2-fluorophenyl)sulfanylacetate
PubChem CID7355284
Molecular FormulaC20H22FNO3S
Molecular Weight375.47 g/mol
Exact Mass375.13
IUPAC Name[(2R)-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-/m1/s1
InChIKeyMDNIMVVOFRTGJK-OAHLLOKOSA-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

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Frequently Asked Questions

What is the IUPAC name of [(2R)-1-oxo-1-(2,4,6-trimethylanilino)propan-2-yl] 2-(2-fluorophenyl)sulfanylacetate?
The IUPAC name of [(2R)-1-oxo-1-(2,4,6-trimethylanilino)propan-2-yl] 2-(2-fluorophenyl)sulfanylacetate (CID 7355284) is [(2R)-1-oxo-1-(2,4,6-trimethylanilino)propan-2-yl] 2-(2-fluorophenyl)sulfanylacetate.
What is the SMILES notation for [(2R)-1-oxo-1-(2,4,6-trimethylanilino)propan-2-yl] 2-(2-fluorophenyl)sulfanylacetate?
The canonical SMILES for [(2R)-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 [(2R)-1-oxo-1-(2,4,6-trimethylanilino)propan-2-yl] 2-(2-fluorophenyl)sulfanylacetate?
The InChIKey is MDNIMVVOFRTGJK-OAHLLOKOSA-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-/m1/s1.
What are the key properties of [(2R)-1-oxo-1-(2,4,6-trimethylanilino)propan-2-yl] 2-(2-fluorophenyl)sulfanylacetate?
[(2R)-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 [(2R)-1-oxo-1-(2,4,6-trimethylanilino)propan-2-yl] 2-(2-fluorophenyl)sulfanylacetate is sourced from PubChem (CID 7355284), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).