[(2S)-1-(2,4-dimethylanilino)-1-oxopropan-2-yl] 3,5-diacetamidobenzoate

C22H25N3O5 — CID 35267874

IUPAC[(2S)-1-(2,4-dimethylanilino)-1-oxopropan-2-yl] 3,5-diacetamidobenzoate
SMILESCC(=O)Nc1cc(NC(C)=O)cc(C(=O)O[C@@H](C)C(=O)Nc2ccc(C)cc2C)c1
InChIInChI=1S/C22H25N3O5/c1-12-6-7-20(13(2)8-12)25-21(28)14(3)30-22(29)17-9-18(23-15(4)26)11-19(10-17)24-16(5)27/h6-11,14H,1-5H3,(H,23,26)(H,24,27)(H,25,28)/t14-/m0/s1
InChIKeyGSDALAGQNLYFOB-AWEZNQCLSA-N
MW411.46 g/mol
LogP3.40
Rot. Bonds6

About [(2S)-1-(2,4-dimethylanilino)-1-oxopropan-2-yl] 3,5-diacetamidobenzoate

[(2S)-1-(2,4-dimethylanilino)-1-oxopropan-2-yl] 3,5-diacetamidobenzoate (PubChem CID 35267874) has the molecular formula C22H25N3O5 and a molecular weight of 411.46 g/mol. Its IUPAC name is [(2S)-1-(2,4-dimethylanilino)-1-oxopropan-2-yl] 3,5-diacetamidobenzoate.

Molecular Properties

Compound Name[(2S)-1-(2,4-dimethylanilino)-1-oxopropan-2-yl] 3,5-diacetamidobenzoate
PubChem CID35267874
Molecular FormulaC22H25N3O5
Molecular Weight411.46 g/mol
Exact Mass411.18
IUPAC Name[(2S)-1-(2,4-dimethylanilino)-1-oxopropan-2-yl] 3,5-diacetamidobenzoate
SMILESCC(=O)Nc1cc(NC(C)=O)cc(C(=O)O[C@@H](C)C(=O)Nc2ccc(C)cc2C)c1
InChIInChI=1S/C22H25N3O5/c1-12-6-7-20(13(2)8-12)25-21(28)14(3)30-22(29)17-9-18(23-15(4)26)11-19(10-17)24-16(5)27/h6-11,14H,1-5H3,(H,23,26)(H,24,27)(H,25,28)/t14-/m0/s1
InChIKeyGSDALAGQNLYFOB-AWEZNQCLSA-N
XLogP3.40
TPSA113.60 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.46
LogP ≤ 53.40
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze [(2S)-1-(2,4-dimethylanilino)-1-oxopropan-2-yl] 3,5-diacetamidobenzoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[(2R)-1-(2,5-dimethylanilino)-1-oxopropan-2-yl] 3,5-diacetamidobenzoate
CID 35267830
[1-(2,4-dimethylanilino)-1-oxopropan-2-yl] 4-fluorobenzoate
CID 5163376
[(2S)-1-(2,4-dimethylanilino)-1-oxopropan-2-yl] 4-(hydroxymethyl)benzoate
CID 8737167
[1-(2,4-dimethylanilino)-1-oxopropan-2-yl] 4-sulfamoylbenzoate
CID 46623738
[(2R)-1-(2,4-dimethylanilino)-1-oxopropan-2-yl] 2-hydroxy-4-methylbenzoate
CID 8549258
[(2R)-1-anilino-1-oxopropan-2-yl] 3,5-diacetamidobenzoate
CID 26002721
[1-(2,4-dimethylanilino)-1-oxopropan-2-yl] 2-(4-acetamidophenyl)-1,3-dioxoisoindole-5-carboxylate
CID 46622263
[2-(2,5-dimethylanilino)-2-oxo-1-phenylethyl] 3,5-diacetamidobenzoate
CID 42967572
[(2R)-1-(4-acetamidoanilino)-1-oxopropan-2-yl] 2,4-dimethylbenzoate
CID 7373079
[1-(2,4-dimethylanilino)-1-oxopropan-2-yl] 4-chloro-3-methylsulfonylbenzoate
CID 55424032
[(2S)-1-(2,4-dimethylanilino)-1-oxopropan-2-yl] 5-methoxy-2,3-dihydro-1,4-benzodioxine-7-carboxylate
CID 9062365
[1-(2,4-dimethylanilino)-1-oxopropan-2-yl] 4-pyrazol-1-ylbenzoate
CID 46629971

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-(2,4-dimethylanilino)-1-oxopropan-2-yl] 3,5-diacetamidobenzoate?
The IUPAC name of [(2S)-1-(2,4-dimethylanilino)-1-oxopropan-2-yl] 3,5-diacetamidobenzoate (CID 35267874) is [(2S)-1-(2,4-dimethylanilino)-1-oxopropan-2-yl] 3,5-diacetamidobenzoate.
What is the SMILES notation for [(2S)-1-(2,4-dimethylanilino)-1-oxopropan-2-yl] 3,5-diacetamidobenzoate?
The canonical SMILES for [(2S)-1-(2,4-dimethylanilino)-1-oxopropan-2-yl] 3,5-diacetamidobenzoate is CC(=O)Nc1cc(NC(C)=O)cc(C(=O)O[C@@H](C)C(=O)Nc2ccc(C)cc2C)c1.
What is the InChIKey of [(2S)-1-(2,4-dimethylanilino)-1-oxopropan-2-yl] 3,5-diacetamidobenzoate?
The InChIKey is GSDALAGQNLYFOB-AWEZNQCLSA-N. The full InChI is InChI=1S/C22H25N3O5/c1-12-6-7-20(13(2)8-12)25-21(28)14(3)30-22(29)17-9-18(23-15(4)26)11-19(10-17)24-16(5)27/h6-11,14H,1-5H3,(H,23,26)(H,24,27)(H,25,28)/t14-/m0/s1.
What are the key properties of [(2S)-1-(2,4-dimethylanilino)-1-oxopropan-2-yl] 3,5-diacetamidobenzoate?
[(2S)-1-(2,4-dimethylanilino)-1-oxopropan-2-yl] 3,5-diacetamidobenzoate has a molecular weight of 411.46 g/mol, XLogP of 3.40, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-(2,4-dimethylanilino)-1-oxopropan-2-yl] 3,5-diacetamidobenzoate is sourced from PubChem (CID 35267874), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).