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

C20H23NO4 — CID 2538186

IUPAC[(2S)-1-oxo-1-(2,4,6-trimethylanilino)propan-2-yl] 4-(hydroxymethyl)benzoate
SMILESCc1cc(C)c(NC(=O)[C@H](C)OC(=O)c2ccc(CO)cc2)c(C)c1
InChIInChI=1S/C20H23NO4/c1-12-9-13(2)18(14(3)10-12)21-19(23)15(4)25-20(24)17-7-5-16(11-22)6-8-17/h5-10,15,22H,11H2,1-4H3,(H,21,23)/t15-/m0/s1
InChIKeyNSAZUZHJWOKDRH-HNNXBMFYSA-N
MW341.41 g/mol
LogP3.29
Rot. Bonds5

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

[(2S)-1-oxo-1-(2,4,6-trimethylanilino)propan-2-yl] 4-(hydroxymethyl)benzoate (PubChem CID 2538186) has the molecular formula C20H23NO4 and a molecular weight of 341.41 g/mol. Its IUPAC name is [(2S)-1-oxo-1-(2,4,6-trimethylanilino)propan-2-yl] 4-(hydroxymethyl)benzoate.

Molecular Properties

Compound Name[(2S)-1-oxo-1-(2,4,6-trimethylanilino)propan-2-yl] 4-(hydroxymethyl)benzoate
PubChem CID2538186
Molecular FormulaC20H23NO4
Molecular Weight341.41 g/mol
Exact Mass341.16
IUPAC Name[(2S)-1-oxo-1-(2,4,6-trimethylanilino)propan-2-yl] 4-(hydroxymethyl)benzoate
SMILESCc1cc(C)c(NC(=O)[C@H](C)OC(=O)c2ccc(CO)cc2)c(C)c1
InChIInChI=1S/C20H23NO4/c1-12-9-13(2)18(14(3)10-12)21-19(23)15(4)25-20(24)17-7-5-16(11-22)6-8-17/h5-10,15,22H,11H2,1-4H3,(H,21,23)/t15-/m0/s1
InChIKeyNSAZUZHJWOKDRH-HNNXBMFYSA-N
XLogP3.29
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.41
LogP ≤ 53.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

[(2R)-1-oxo-1-(2,4,6-trimethylanilino)propan-2-yl] 4-(methoxymethyl)benzoate
CID 7588186
[(2S)-1-(2,4-dimethylanilino)-1-oxopropan-2-yl] 4-(hydroxymethyl)benzoate
CID 8737167
[(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-propan-2-ylbenzoate
CID 7969319
[(2R)-1-oxo-1-(2,4,6-trimethylanilino)propan-2-yl] 4-methylsulfonylbenzoate
CID 2674531
[(2S)-1-oxo-1-(2,4,6-trichloroanilino)propan-2-yl] 4-(hydroxymethyl)benzoate
CID 8524874
[(2R)-1-oxo-1-(2,4,6-trimethylanilino)propan-2-yl] 4-(morpholin-4-ylmethyl)benzoate
CID 7769098
[1-oxo-1-(2,4,6-trimethylanilino)propan-2-yl] 3-hydroxy-4-methylbenzoate
CID 46660481
[1-oxo-1-(2,4,6-trimethylanilino)propan-2-yl] 4-(pyrazol-1-ylmethyl)benzoate
CID 46687654
[(2R)-1-oxo-1-(2,4,6-trimethylanilino)propan-2-yl] 4-(2-amino-2-oxoethoxy)benzoate
CID 8678823
[(2R)-1-oxo-1-(2,4,6-trimethylanilino)propan-2-yl] 4-(diethylsulfamoyl)benzoate
CID 2557565

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-oxo-1-(2,4,6-trimethylanilino)propan-2-yl] 4-(hydroxymethyl)benzoate?
The IUPAC name of [(2S)-1-oxo-1-(2,4,6-trimethylanilino)propan-2-yl] 4-(hydroxymethyl)benzoate (CID 2538186) is [(2S)-1-oxo-1-(2,4,6-trimethylanilino)propan-2-yl] 4-(hydroxymethyl)benzoate.
What is the SMILES notation for [(2S)-1-oxo-1-(2,4,6-trimethylanilino)propan-2-yl] 4-(hydroxymethyl)benzoate?
The canonical SMILES for [(2S)-1-oxo-1-(2,4,6-trimethylanilino)propan-2-yl] 4-(hydroxymethyl)benzoate is Cc1cc(C)c(NC(=O)[C@H](C)OC(=O)c2ccc(CO)cc2)c(C)c1.
What is the InChIKey of [(2S)-1-oxo-1-(2,4,6-trimethylanilino)propan-2-yl] 4-(hydroxymethyl)benzoate?
The InChIKey is NSAZUZHJWOKDRH-HNNXBMFYSA-N. The full InChI is InChI=1S/C20H23NO4/c1-12-9-13(2)18(14(3)10-12)21-19(23)15(4)25-20(24)17-7-5-16(11-22)6-8-17/h5-10,15,22H,11H2,1-4H3,(H,21,23)/t15-/m0/s1.
What are the key properties of [(2S)-1-oxo-1-(2,4,6-trimethylanilino)propan-2-yl] 4-(hydroxymethyl)benzoate?
[(2S)-1-oxo-1-(2,4,6-trimethylanilino)propan-2-yl] 4-(hydroxymethyl)benzoate has a molecular weight of 341.41 g/mol, XLogP of 3.29, 5 rotatable bonds, 2 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] 4-(hydroxymethyl)benzoate is sourced from PubChem (CID 2538186), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).