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

C22H27NO3 — CID 7969319

IUPAC[(2S)-1-oxo-1-(2,4,6-trimethylanilino)propan-2-yl] 4-propan-2-ylbenzoate
SMILESCc1cc(C)c(NC(=O)[C@H](C)OC(=O)c2ccc(C(C)C)cc2)c(C)c1
InChIInChI=1S/C22H27NO3/c1-13(2)18-7-9-19(10-8-18)22(25)26-17(6)21(24)23-20-15(4)11-14(3)12-16(20)5/h7-13,17H,1-6H3,(H,23,24)/t17-/m0/s1
InChIKeyCZSPKNNELHYQKK-KRWDZBQOSA-N
MW353.46 g/mol
LogP4.92
Rot. Bonds5

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

[(2S)-1-oxo-1-(2,4,6-trimethylanilino)propan-2-yl] 4-propan-2-ylbenzoate (PubChem CID 7969319) has the molecular formula C22H27NO3 and a molecular weight of 353.46 g/mol. Its IUPAC name is [(2S)-1-oxo-1-(2,4,6-trimethylanilino)propan-2-yl] 4-propan-2-ylbenzoate.

Molecular Properties

Compound Name[(2S)-1-oxo-1-(2,4,6-trimethylanilino)propan-2-yl] 4-propan-2-ylbenzoate
PubChem CID7969319
Molecular FormulaC22H27NO3
Molecular Weight353.46 g/mol
Exact Mass353.20
IUPAC Name[(2S)-1-oxo-1-(2,4,6-trimethylanilino)propan-2-yl] 4-propan-2-ylbenzoate
SMILESCc1cc(C)c(NC(=O)[C@H](C)OC(=O)c2ccc(C(C)C)cc2)c(C)c1
InChIInChI=1S/C22H27NO3/c1-13(2)18-7-9-19(10-8-18)22(25)26-17(6)21(24)23-20-15(4)11-14(3)12-16(20)5/h7-13,17H,1-6H3,(H,23,24)/t17-/m0/s1
InChIKeyCZSPKNNELHYQKK-KRWDZBQOSA-N
XLogP4.92
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.46
LogP ≤ 54.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

[(2R)-1-oxo-1-(2,4,6-trimethylanilino)propan-2-yl] 4-hydroxybenzoate
CID 2624914
[(2S)-1-oxo-1-(2,4,6-trimethylanilino)propan-2-yl] 4-bromobenzoate
CID 7478049
[(2S)-1-oxo-1-(2,4,6-trimethylanilino)propan-2-yl] 4-(hydroxymethyl)benzoate
CID 2538186
[(2R)-1-oxo-1-(2,4,6-trimethylanilino)propan-2-yl] 4-methylsulfonylbenzoate
CID 2674531
[1-oxo-1-(2,4,6-trimethylanilino)propan-2-yl] 3-hydroxy-4-methylbenzoate
CID 46660481
[(2R)-1-oxo-1-(2,4,6-trimethylanilino)propan-2-yl] 4-(methoxymethyl)benzoate
CID 7588186
[(2R)-1-oxo-1-(4-propan-2-ylanilino)propan-2-yl] 4-methylbenzoate
CID 7972023
[(2R)-1-oxo-1-(2,4,6-trimethylanilino)propan-2-yl] 4-(2-amino-2-oxoethoxy)benzoate
CID 8678823
[1-(2,6-dimethylanilino)-1-oxopropan-2-yl] 4-methylbenzoate
CID 46619586
[(2S)-1-(2-chloro-4,6-dimethylanilino)-1-oxopropan-2-yl] 3-hydroxy-4-methylbenzoate
CID 35676111
[(2R)-1-oxo-1-(2,4,6-trimethylanilino)propan-2-yl] 4-(diethylsulfamoyl)benzoate
CID 2557565
[(2S)-1-(4-acetamidoanilino)-1-oxopropan-2-yl] 4-propan-2-ylbenzoate
CID 7969054

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-oxo-1-(2,4,6-trimethylanilino)propan-2-yl] 4-propan-2-ylbenzoate?
The IUPAC name of [(2S)-1-oxo-1-(2,4,6-trimethylanilino)propan-2-yl] 4-propan-2-ylbenzoate (CID 7969319) is [(2S)-1-oxo-1-(2,4,6-trimethylanilino)propan-2-yl] 4-propan-2-ylbenzoate.
What is the SMILES notation for [(2S)-1-oxo-1-(2,4,6-trimethylanilino)propan-2-yl] 4-propan-2-ylbenzoate?
The canonical SMILES for [(2S)-1-oxo-1-(2,4,6-trimethylanilino)propan-2-yl] 4-propan-2-ylbenzoate is Cc1cc(C)c(NC(=O)[C@H](C)OC(=O)c2ccc(C(C)C)cc2)c(C)c1.
What is the InChIKey of [(2S)-1-oxo-1-(2,4,6-trimethylanilino)propan-2-yl] 4-propan-2-ylbenzoate?
The InChIKey is CZSPKNNELHYQKK-KRWDZBQOSA-N. The full InChI is InChI=1S/C22H27NO3/c1-13(2)18-7-9-19(10-8-18)22(25)26-17(6)21(24)23-20-15(4)11-14(3)12-16(20)5/h7-13,17H,1-6H3,(H,23,24)/t17-/m0/s1.
What are the key properties of [(2S)-1-oxo-1-(2,4,6-trimethylanilino)propan-2-yl] 4-propan-2-ylbenzoate?
[(2S)-1-oxo-1-(2,4,6-trimethylanilino)propan-2-yl] 4-propan-2-ylbenzoate has a molecular weight of 353.46 g/mol, XLogP of 4.92, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-oxo-1-(2,4,6-trimethylanilino)propan-2-yl] 4-propan-2-ylbenzoate is sourced from PubChem (CID 7969319), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).