[2-(3,5-dimethylanilino)-2-oxoethyl] (2S)-2-[(2-fluorobenzoyl)amino]-3-methylbutanoate

C22H25FN2O4 — CID 7567377

IUPAC[2-(3,5-dimethylanilino)-2-oxoethyl] (2S)-2-[(2-fluorobenzoyl)amino]-3-methylbutanoate
SMILESCc1cc(C)cc(NC(=O)COC(=O)[C@@H](NC(=O)c2ccccc2F)C(C)C)c1
InChIInChI=1S/C22H25FN2O4/c1-13(2)20(25-21(27)17-7-5-6-8-18(17)23)22(28)29-12-19(26)24-16-10-14(3)9-15(4)11-16/h5-11,13,20H,12H2,1-4H3,(H,24,26)(H,25,27)/t20-/m0/s1
InChIKeyRBUFWDIICVEJLL-FQEVSTJZSA-N
MW400.45 g/mol
LogP3.38
Rot. Bonds7

About [2-(3,5-dimethylanilino)-2-oxoethyl] (2S)-2-[(2-fluorobenzoyl)amino]-3-methylbutanoate

[2-(3,5-dimethylanilino)-2-oxoethyl] (2S)-2-[(2-fluorobenzoyl)amino]-3-methylbutanoate (PubChem CID 7567377) has the molecular formula C22H25FN2O4 and a molecular weight of 400.45 g/mol. Its IUPAC name is [2-(3,5-dimethylanilino)-2-oxoethyl] (2S)-2-[(2-fluorobenzoyl)amino]-3-methylbutanoate.

Molecular Properties

Compound Name[2-(3,5-dimethylanilino)-2-oxoethyl] (2S)-2-[(2-fluorobenzoyl)amino]-3-methylbutanoate
PubChem CID7567377
Molecular FormulaC22H25FN2O4
Molecular Weight400.45 g/mol
Exact Mass400.18
IUPAC Name[2-(3,5-dimethylanilino)-2-oxoethyl] (2S)-2-[(2-fluorobenzoyl)amino]-3-methylbutanoate
SMILESCc1cc(C)cc(NC(=O)COC(=O)[C@@H](NC(=O)c2ccccc2F)C(C)C)c1
InChIInChI=1S/C22H25FN2O4/c1-13(2)20(25-21(27)17-7-5-6-8-18(17)23)22(28)29-12-19(26)24-16-10-14(3)9-15(4)11-16/h5-11,13,20H,12H2,1-4H3,(H,24,26)(H,25,27)/t20-/m0/s1
InChIKeyRBUFWDIICVEJLL-FQEVSTJZSA-N
XLogP3.38
TPSA84.50 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.45
LogP ≤ 53.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze [2-(3,5-dimethylanilino)-2-oxoethyl] (2S)-2-[(2-fluorobenzoyl)amino]-3-methylbutanoate 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

[2-(3-methylanilino)-2-oxoethyl] 2-[(2-fluorobenzoyl)amino]-3-methylbutanoate
CID 78728934
[2-(4-methylanilino)-2-oxoethyl] 2-[(2-fluorobenzoyl)amino]-3-methylbutanoate
CID 78728936
[2-(3,5-dimethylanilino)-2-oxoethyl] (2S)-3-methyl-2-[(2-methylbenzoyl)amino]butanoate
CID 8848655
dimethyl 5-[[2-[(2S)-2-[(2-fluorobenzoyl)amino]-3-methylbutanoyl]oxyacetyl]amino]benzene-1,3-dicarboxylate
CID 55926713
[2-(3-fluoroanilino)-2-oxoethyl] (2S)-3-methyl-2-[(2-methylbenzoyl)amino]butanoate
CID 7573318
[2-[4-(3-methylbutanoylamino)phenyl]-2-oxoethyl] 2-[(2-fluorobenzoyl)amino]-3-methylbutanoate
CID 42969266
[2-(3,5-dimethylanilino)-2-oxoethyl] (2S)-3-methyl-2-[(2-phenoxyacetyl)amino]butanoate
CID 8848467
[2-(3-methylanilino)-2-oxoethyl] (2S)-2-[(2-ethoxybenzoyl)amino]-3-methylbutanoate
CID 7568713
[2-(3-methylanilino)-2-oxoethyl] 2-[(4-fluorobenzoyl)amino]-3-methylbutanoate
CID 78605042
[2-(2,3-dihydro-1,4-benzodioxin-6-ylcarbamoylamino)-2-oxoethyl] 2-[(2-fluorobenzoyl)amino]-3-methylbutanoate
CID 42898307
[2-(4-methylsulfanylanilino)-2-oxoethyl] (2S)-2-[(2-bromobenzoyl)amino]-3-methylbutanoate
CID 24566767
[2-(2-methylanilino)-2-oxoethyl] (2S)-3-methyl-2-[(2-methylbenzoyl)amino]butanoate
CID 8848617

Frequently Asked Questions

What is the IUPAC name of [2-(3,5-dimethylanilino)-2-oxoethyl] (2S)-2-[(2-fluorobenzoyl)amino]-3-methylbutanoate?
The IUPAC name of [2-(3,5-dimethylanilino)-2-oxoethyl] (2S)-2-[(2-fluorobenzoyl)amino]-3-methylbutanoate (CID 7567377) is [2-(3,5-dimethylanilino)-2-oxoethyl] (2S)-2-[(2-fluorobenzoyl)amino]-3-methylbutanoate.
What is the SMILES notation for [2-(3,5-dimethylanilino)-2-oxoethyl] (2S)-2-[(2-fluorobenzoyl)amino]-3-methylbutanoate?
The canonical SMILES for [2-(3,5-dimethylanilino)-2-oxoethyl] (2S)-2-[(2-fluorobenzoyl)amino]-3-methylbutanoate is Cc1cc(C)cc(NC(=O)COC(=O)[C@@H](NC(=O)c2ccccc2F)C(C)C)c1.
What is the InChIKey of [2-(3,5-dimethylanilino)-2-oxoethyl] (2S)-2-[(2-fluorobenzoyl)amino]-3-methylbutanoate?
The InChIKey is RBUFWDIICVEJLL-FQEVSTJZSA-N. The full InChI is InChI=1S/C22H25FN2O4/c1-13(2)20(25-21(27)17-7-5-6-8-18(17)23)22(28)29-12-19(26)24-16-10-14(3)9-15(4)11-16/h5-11,13,20H,12H2,1-4H3,(H,24,26)(H,25,27)/t20-/m0/s1.
What are the key properties of [2-(3,5-dimethylanilino)-2-oxoethyl] (2S)-2-[(2-fluorobenzoyl)amino]-3-methylbutanoate?
[2-(3,5-dimethylanilino)-2-oxoethyl] (2S)-2-[(2-fluorobenzoyl)amino]-3-methylbutanoate has a molecular weight of 400.45 g/mol, XLogP of 3.38, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(3,5-dimethylanilino)-2-oxoethyl] (2S)-2-[(2-fluorobenzoyl)amino]-3-methylbutanoate is sourced from PubChem (CID 7567377), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).