[2-(4-methylanilino)-2-oxoethyl] 2-[(2-fluorobenzoyl)amino]-3-methylbutanoate

C21H23FN2O4 — CID 78728936

IUPAC[2-(4-methylanilino)-2-oxoethyl] 2-[(2-fluorobenzoyl)amino]-3-methylbutanoate
SMILESCc1ccc(NC(=O)COC(=O)C(NC(=O)c2ccccc2F)C(C)C)cc1
InChIInChI=1S/C21H23FN2O4/c1-13(2)19(24-20(26)16-6-4-5-7-17(16)22)21(27)28-12-18(25)23-15-10-8-14(3)9-11-15/h4-11,13,19H,12H2,1-3H3,(H,23,25)(H,24,26)
InChIKeyAQGQCLQBAWVKCA-UHFFFAOYSA-N
MW386.42 g/mol
LogP3.07
Rot. Bonds7

About [2-(4-methylanilino)-2-oxoethyl] 2-[(2-fluorobenzoyl)amino]-3-methylbutanoate

[2-(4-methylanilino)-2-oxoethyl] 2-[(2-fluorobenzoyl)amino]-3-methylbutanoate (PubChem CID 78728936) has the molecular formula C21H23FN2O4 and a molecular weight of 386.42 g/mol. Its IUPAC name is [2-(4-methylanilino)-2-oxoethyl] 2-[(2-fluorobenzoyl)amino]-3-methylbutanoate.

Molecular Properties

Compound Name[2-(4-methylanilino)-2-oxoethyl] 2-[(2-fluorobenzoyl)amino]-3-methylbutanoate
PubChem CID78728936
Molecular FormulaC21H23FN2O4
Molecular Weight386.42 g/mol
Exact Mass386.16
IUPAC Name[2-(4-methylanilino)-2-oxoethyl] 2-[(2-fluorobenzoyl)amino]-3-methylbutanoate
SMILESCc1ccc(NC(=O)COC(=O)C(NC(=O)c2ccccc2F)C(C)C)cc1
InChIInChI=1S/C21H23FN2O4/c1-13(2)19(24-20(26)16-6-4-5-7-17(16)22)21(27)28-12-18(25)23-15-10-8-14(3)9-11-15/h4-11,13,19H,12H2,1-3H3,(H,23,25)(H,24,26)
InChIKeyAQGQCLQBAWVKCA-UHFFFAOYSA-N
XLogP3.07
TPSA84.50 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.42
LogP ≤ 53.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze [2-(4-methylanilino)-2-oxoethyl] 2-[(2-fluorobenzoyl)amino]-3-methylbutanoate with MolForge

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Related Compounds

[2-(3,5-dimethylanilino)-2-oxoethyl] (2S)-2-[(2-fluorobenzoyl)amino]-3-methylbutanoate
CID 7567377
[2-(3-methylanilino)-2-oxoethyl] 2-[(2-fluorobenzoyl)amino]-3-methylbutanoate
CID 78728934
[2-[4-(3-methylbutanoylamino)phenyl]-2-oxoethyl] 2-[(2-fluorobenzoyl)amino]-3-methylbutanoate
CID 42969266
dimethyl 5-[[2-[(2S)-2-[(2-fluorobenzoyl)amino]-3-methylbutanoyl]oxyacetyl]amino]benzene-1,3-dicarboxylate
CID 55926713
2-fluoro-N-[(2S)-3-methyl-1-(4-methylanilino)-1-oxobutan-2-yl]benzamide
CID 2664800
[(2R)-1-(4-methylanilino)-1-oxopropan-2-yl] (2S)-2-[(2-fluorobenzoyl)amino]-3-methylbutanoate
CID 9400164
[2-(3,5-dimethylanilino)-2-oxoethyl] (2S)-3-methyl-2-[(2-methylbenzoyl)amino]butanoate
CID 8848655
[2-(3-fluoroanilino)-2-oxoethyl] (2S)-3-methyl-2-[(2-methylbenzoyl)amino]butanoate
CID 7573318
[2-(4-methylsulfonylanilino)-2-oxoethyl] (2S)-3-methyl-2-[(2-methylbenzoyl)amino]butanoate
CID 55936756
[2-(4-methylsulfanylanilino)-2-oxoethyl] (2S)-2-[(2-bromobenzoyl)amino]-3-methylbutanoate
CID 24566767
[2-[4-(difluoromethoxy)anilino]-2-oxoethyl] 2-[(2-chlorobenzoyl)amino]-3-methylbutanoate
CID 3449153
[2-(2,3-dihydro-1,4-benzodioxin-6-ylcarbamoylamino)-2-oxoethyl] 2-[(2-fluorobenzoyl)amino]-3-methylbutanoate
CID 42898307

Frequently Asked Questions

What is the IUPAC name of [2-(4-methylanilino)-2-oxoethyl] 2-[(2-fluorobenzoyl)amino]-3-methylbutanoate?
The IUPAC name of [2-(4-methylanilino)-2-oxoethyl] 2-[(2-fluorobenzoyl)amino]-3-methylbutanoate (CID 78728936) is [2-(4-methylanilino)-2-oxoethyl] 2-[(2-fluorobenzoyl)amino]-3-methylbutanoate.
What is the SMILES notation for [2-(4-methylanilino)-2-oxoethyl] 2-[(2-fluorobenzoyl)amino]-3-methylbutanoate?
The canonical SMILES for [2-(4-methylanilino)-2-oxoethyl] 2-[(2-fluorobenzoyl)amino]-3-methylbutanoate is Cc1ccc(NC(=O)COC(=O)C(NC(=O)c2ccccc2F)C(C)C)cc1.
What is the InChIKey of [2-(4-methylanilino)-2-oxoethyl] 2-[(2-fluorobenzoyl)amino]-3-methylbutanoate?
The InChIKey is AQGQCLQBAWVKCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23FN2O4/c1-13(2)19(24-20(26)16-6-4-5-7-17(16)22)21(27)28-12-18(25)23-15-10-8-14(3)9-11-15/h4-11,13,19H,12H2,1-3H3,(H,23,25)(H,24,26).
What are the key properties of [2-(4-methylanilino)-2-oxoethyl] 2-[(2-fluorobenzoyl)amino]-3-methylbutanoate?
[2-(4-methylanilino)-2-oxoethyl] 2-[(2-fluorobenzoyl)amino]-3-methylbutanoate has a molecular weight of 386.42 g/mol, XLogP of 3.07, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4-methylanilino)-2-oxoethyl] 2-[(2-fluorobenzoyl)amino]-3-methylbutanoate is sourced from PubChem (CID 78728936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).