[(2R)-1-(2,5-dimethylphenyl)-1-oxopropan-2-yl] 3-acetamidobenzoate

C20H21NO4 — CID 8821050

IUPAC[(2R)-1-(2,5-dimethylphenyl)-1-oxopropan-2-yl] 3-acetamidobenzoate
SMILESCC(=O)Nc1cccc(C(=O)O[C@H](C)C(=O)c2cc(C)ccc2C)c1
InChIInChI=1S/C20H21NO4/c1-12-8-9-13(2)18(10-12)19(23)14(3)25-20(24)16-6-5-7-17(11-16)21-15(4)22/h5-11,14H,1-4H3,(H,21,22)/t14-/m1/s1
InChIKeyLMZSHPIYEMTHME-CQSZACIVSA-N
MW339.39 g/mol
LogP3.69
Rot. Bonds5

About [(2R)-1-(2,5-dimethylphenyl)-1-oxopropan-2-yl] 3-acetamidobenzoate

[(2R)-1-(2,5-dimethylphenyl)-1-oxopropan-2-yl] 3-acetamidobenzoate (PubChem CID 8821050) has the molecular formula C20H21NO4 and a molecular weight of 339.39 g/mol. Its IUPAC name is [(2R)-1-(2,5-dimethylphenyl)-1-oxopropan-2-yl] 3-acetamidobenzoate.

Molecular Properties

Compound Name[(2R)-1-(2,5-dimethylphenyl)-1-oxopropan-2-yl] 3-acetamidobenzoate
PubChem CID8821050
Molecular FormulaC20H21NO4
Molecular Weight339.39 g/mol
Exact Mass339.15
IUPAC Name[(2R)-1-(2,5-dimethylphenyl)-1-oxopropan-2-yl] 3-acetamidobenzoate
SMILESCC(=O)Nc1cccc(C(=O)O[C@H](C)C(=O)c2cc(C)ccc2C)c1
InChIInChI=1S/C20H21NO4/c1-12-8-9-13(2)18(10-12)19(23)14(3)25-20(24)16-6-5-7-17(11-16)21-15(4)22/h5-11,14H,1-4H3,(H,21,22)/t14-/m1/s1
InChIKeyLMZSHPIYEMTHME-CQSZACIVSA-N
XLogP3.69
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.39
LogP ≤ 53.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

[(2S)-1-(2,5-dimethylphenyl)-1-oxopropan-2-yl] 3-methoxybenzoate
CID 7986022
[1-(3-acetylanilino)-1-oxopropan-2-yl] 3-methylbenzoate
CID 6915148
[(2R)-1-(2,5-dimethylphenyl)-1-oxopropan-2-yl] 3-(diethylsulfamoyl)benzoate
CID 7970099
[(2R)-1-(4-acetamidoanilino)-1-oxopropan-2-yl] 3-acetamidobenzoate
CID 7842363
(4-methylphenyl) 3-acetamidobenzoate
CID 47098191
[2-(3-acetylanilino)-2-oxoethyl] 2,5-dimethylbenzoate
CID 2336326
[(2R)-1-(2,5-dimethylphenyl)-1-oxopropan-2-yl] 4-(methylamino)-3-nitrobenzoate
CID 7650727
[(2R)-1-(2,5-dimethylanilino)-1-oxopropan-2-yl] 3,5-diacetamidobenzoate
CID 35267830
[(2R)-1-(4-carbamoylanilino)-1-oxopropan-2-yl] 3-acetamidobenzoate
CID 7842519
[2-(2,5-dimethylphenyl)-2-oxoethyl] 3-(carbamoylamino)benzoate
CID 8803821
[(2R)-1-(2,5-dimethylphenyl)-1-oxopropan-2-yl] 2-chloro-6-fluorobenzoate
CID 7820545
propan-2-yl 3-(carbamothioylamino)benzoate
CID 82030676

Frequently Asked Questions

What is the IUPAC name of [(2R)-1-(2,5-dimethylphenyl)-1-oxopropan-2-yl] 3-acetamidobenzoate?
The IUPAC name of [(2R)-1-(2,5-dimethylphenyl)-1-oxopropan-2-yl] 3-acetamidobenzoate (CID 8821050) is [(2R)-1-(2,5-dimethylphenyl)-1-oxopropan-2-yl] 3-acetamidobenzoate.
What is the SMILES notation for [(2R)-1-(2,5-dimethylphenyl)-1-oxopropan-2-yl] 3-acetamidobenzoate?
The canonical SMILES for [(2R)-1-(2,5-dimethylphenyl)-1-oxopropan-2-yl] 3-acetamidobenzoate is CC(=O)Nc1cccc(C(=O)O[C@H](C)C(=O)c2cc(C)ccc2C)c1.
What is the InChIKey of [(2R)-1-(2,5-dimethylphenyl)-1-oxopropan-2-yl] 3-acetamidobenzoate?
The InChIKey is LMZSHPIYEMTHME-CQSZACIVSA-N. The full InChI is InChI=1S/C20H21NO4/c1-12-8-9-13(2)18(10-12)19(23)14(3)25-20(24)16-6-5-7-17(11-16)21-15(4)22/h5-11,14H,1-4H3,(H,21,22)/t14-/m1/s1.
What are the key properties of [(2R)-1-(2,5-dimethylphenyl)-1-oxopropan-2-yl] 3-acetamidobenzoate?
[(2R)-1-(2,5-dimethylphenyl)-1-oxopropan-2-yl] 3-acetamidobenzoate has a molecular weight of 339.39 g/mol, XLogP of 3.69, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-1-(2,5-dimethylphenyl)-1-oxopropan-2-yl] 3-acetamidobenzoate is sourced from PubChem (CID 8821050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).