[(2R)-1-(2-methyl-6-propan-2-ylanilino)-1-oxopropan-2-yl] 4-methylsulfanylbenzoate

C21H25NO3S — CID 8507760

IUPAC[(2R)-1-(2-methyl-6-propan-2-ylanilino)-1-oxopropan-2-yl] 4-methylsulfanylbenzoate
SMILESCSc1ccc(C(=O)O[C@H](C)C(=O)Nc2c(C)cccc2C(C)C)cc1
InChIInChI=1S/C21H25NO3S/c1-13(2)18-8-6-7-14(3)19(18)22-20(23)15(4)25-21(24)16-9-11-17(26-5)12-10-16/h6-13,15H,1-5H3,(H,22,23)/t15-/m1/s1
InChIKeyYCABVODPWNTADC-OAHLLOKOSA-N
MW371.50 g/mol
LogP5.02
Rot. Bonds6

About [(2R)-1-(2-methyl-6-propan-2-ylanilino)-1-oxopropan-2-yl] 4-methylsulfanylbenzoate

[(2R)-1-(2-methyl-6-propan-2-ylanilino)-1-oxopropan-2-yl] 4-methylsulfanylbenzoate (PubChem CID 8507760) has the molecular formula C21H25NO3S and a molecular weight of 371.50 g/mol. Its IUPAC name is [(2R)-1-(2-methyl-6-propan-2-ylanilino)-1-oxopropan-2-yl] 4-methylsulfanylbenzoate.

Molecular Properties

Compound Name[(2R)-1-(2-methyl-6-propan-2-ylanilino)-1-oxopropan-2-yl] 4-methylsulfanylbenzoate
PubChem CID8507760
Molecular FormulaC21H25NO3S
Molecular Weight371.50 g/mol
Exact Mass371.16
IUPAC Name[(2R)-1-(2-methyl-6-propan-2-ylanilino)-1-oxopropan-2-yl] 4-methylsulfanylbenzoate
SMILESCSc1ccc(C(=O)O[C@H](C)C(=O)Nc2c(C)cccc2C(C)C)cc1
InChIInChI=1S/C21H25NO3S/c1-13(2)18-8-6-7-14(3)19(18)22-20(23)15(4)25-21(24)16-9-11-17(26-5)12-10-16/h6-13,15H,1-5H3,(H,22,23)/t15-/m1/s1
InChIKeyYCABVODPWNTADC-OAHLLOKOSA-N
XLogP5.02
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500371.50
LogP ≤ 55.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze [(2R)-1-(2-methyl-6-propan-2-ylanilino)-1-oxopropan-2-yl] 4-methylsulfanylbenzoate with MolForge

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Launch Full Analysis

Related Compounds

[(2S)-1-(2-methyl-6-propan-2-ylanilino)-1-oxopropan-2-yl] 4-hydroxybenzoate
CID 7777184
[(2R)-1-(2-methyl-6-propan-2-ylanilino)-1-oxopropan-2-yl] 4-(trifluoromethyl)benzoate
CID 7838438
[(2R)-1-(2-methyl-6-propan-2-ylanilino)-1-oxopropan-2-yl] 4-(difluoromethoxy)benzoate
CID 7569722
[1-(2-methyl-6-propan-2-ylanilino)-1-oxopropan-2-yl] 4-(methylsulfamoyl)benzoate
CID 46535437
[(2R)-1-(2-methyl-6-propan-2-ylanilino)-1-oxopropan-2-yl] 4-methylsulfanyl-3-nitrobenzoate
CID 7678399
[(2S)-1-(2-methyl-6-propan-2-ylanilino)-1-oxopropan-2-yl] 6-chloropyridine-3-carboxylate
CID 8017637
[1-(2,6-dimethylanilino)-1-oxopropan-2-yl] 4-methylbenzoate
CID 46619586
[(2R)-1-(2-methyl-6-propan-2-ylanilino)-1-oxopropan-2-yl] 2-hydroxy-3-methylbenzoate
CID 8815137
[(2S)-1-oxo-1-[(1,3,5-trimethylpyrazol-4-yl)amino]propan-2-yl] 4-methylsulfanylbenzoate
CID 8949457
[(2S)-1-(2-methyl-6-propan-2-ylanilino)-1-oxopropan-2-yl] thiophene-2-carboxylate
CID 8631521
[(2R)-1-(2-methyl-6-propan-2-ylanilino)-1-oxopropan-2-yl] 3-methoxy-4-(2-methylpropoxy)benzoate
CID 7194642
[(2R)-1-(2-methyl-6-propan-2-ylanilino)-1-oxopropan-2-yl] 2-methylfuran-3-carboxylate
CID 8968551

Frequently Asked Questions

What is the IUPAC name of [(2R)-1-(2-methyl-6-propan-2-ylanilino)-1-oxopropan-2-yl] 4-methylsulfanylbenzoate?
The IUPAC name of [(2R)-1-(2-methyl-6-propan-2-ylanilino)-1-oxopropan-2-yl] 4-methylsulfanylbenzoate (CID 8507760) is [(2R)-1-(2-methyl-6-propan-2-ylanilino)-1-oxopropan-2-yl] 4-methylsulfanylbenzoate.
What is the SMILES notation for [(2R)-1-(2-methyl-6-propan-2-ylanilino)-1-oxopropan-2-yl] 4-methylsulfanylbenzoate?
The canonical SMILES for [(2R)-1-(2-methyl-6-propan-2-ylanilino)-1-oxopropan-2-yl] 4-methylsulfanylbenzoate is CSc1ccc(C(=O)O[C@H](C)C(=O)Nc2c(C)cccc2C(C)C)cc1.
What is the InChIKey of [(2R)-1-(2-methyl-6-propan-2-ylanilino)-1-oxopropan-2-yl] 4-methylsulfanylbenzoate?
The InChIKey is YCABVODPWNTADC-OAHLLOKOSA-N. The full InChI is InChI=1S/C21H25NO3S/c1-13(2)18-8-6-7-14(3)19(18)22-20(23)15(4)25-21(24)16-9-11-17(26-5)12-10-16/h6-13,15H,1-5H3,(H,22,23)/t15-/m1/s1.
What are the key properties of [(2R)-1-(2-methyl-6-propan-2-ylanilino)-1-oxopropan-2-yl] 4-methylsulfanylbenzoate?
[(2R)-1-(2-methyl-6-propan-2-ylanilino)-1-oxopropan-2-yl] 4-methylsulfanylbenzoate has a molecular weight of 371.50 g/mol, XLogP of 5.02, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-1-(2-methyl-6-propan-2-ylanilino)-1-oxopropan-2-yl] 4-methylsulfanylbenzoate is sourced from PubChem (CID 8507760), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).