[1-(2,6-difluoroanilino)-1-oxopropan-2-yl] (2S)-3-methyl-2-[(3-methylbenzoyl)amino]butanoate

C22H24F2N2O4 — CID 18276104

IUPAC[1-(2,6-difluoroanilino)-1-oxopropan-2-yl] (2S)-3-methyl-2-[(3-methylbenzoyl)amino]butanoate
SMILESCc1cccc(C(=O)N[C@H](C(=O)OC(C)C(=O)Nc2c(F)cccc2F)C(C)C)c1
InChIInChI=1S/C22H24F2N2O4/c1-12(2)18(25-21(28)15-8-5-7-13(3)11-15)22(29)30-14(4)20(27)26-19-16(23)9-6-10-17(19)24/h5-12,14,18H,1-4H3,(H,25,28)(H,26,27)/t14?,18-/m0/s1
InChIKeyJKVJOQSJCSGXGD-IBYPIGCZSA-N
MW418.44 g/mol
LogP3.60
Rot. Bonds7

About [1-(2,6-difluoroanilino)-1-oxopropan-2-yl] (2S)-3-methyl-2-[(3-methylbenzoyl)amino]butanoate

[1-(2,6-difluoroanilino)-1-oxopropan-2-yl] (2S)-3-methyl-2-[(3-methylbenzoyl)amino]butanoate (PubChem CID 18276104) has the molecular formula C22H24F2N2O4 and a molecular weight of 418.44 g/mol. Its IUPAC name is [1-(2,6-difluoroanilino)-1-oxopropan-2-yl] (2S)-3-methyl-2-[(3-methylbenzoyl)amino]butanoate.

Molecular Properties

Compound Name[1-(2,6-difluoroanilino)-1-oxopropan-2-yl] (2S)-3-methyl-2-[(3-methylbenzoyl)amino]butanoate
PubChem CID18276104
Molecular FormulaC22H24F2N2O4
Molecular Weight418.44 g/mol
Exact Mass418.17
IUPAC Name[1-(2,6-difluoroanilino)-1-oxopropan-2-yl] (2S)-3-methyl-2-[(3-methylbenzoyl)amino]butanoate
SMILESCc1cccc(C(=O)N[C@H](C(=O)OC(C)C(=O)Nc2c(F)cccc2F)C(C)C)c1
InChIInChI=1S/C22H24F2N2O4/c1-12(2)18(25-21(28)15-8-5-7-13(3)11-15)22(29)30-14(4)20(27)26-19-16(23)9-6-10-17(19)24/h5-12,14,18H,1-4H3,(H,25,28)(H,26,27)/t14?,18-/m0/s1
InChIKeyJKVJOQSJCSGXGD-IBYPIGCZSA-N
XLogP3.60
TPSA84.50 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.44
LogP ≤ 53.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

[1-(4-fluorophenyl)-1-oxopropan-2-yl] (2S)-3-methyl-2-[(3-methylbenzoyl)amino]butanoate
CID 18275173
[1-oxo-1-(phenylcarbamoylamino)propan-2-yl] (2S)-3-methyl-2-[(3-methylbenzoyl)amino]butanoate
CID 46808606
[(2R)-1-(2,6-difluoroanilino)-1-oxopropan-2-yl] (2R)-2-(3-methylphenoxy)propanoate
CID 8737888
[(2S)-1-(2,6-difluoroanilino)-1-oxopropan-2-yl] (2R)-3-methyl-2-(phenylcarbamoylamino)butanoate
CID 8981885
[(2R)-1-oxo-1-(2,3,4-trifluoroanilino)propan-2-yl] (2S)-2-[(3-methylbenzoyl)amino]propanoate
CID 8885510
[(2S)-1-(3-fluoro-4-methylanilino)-1-oxopropan-2-yl] (2S)-2-[(3-methylbenzoyl)amino]propanoate
CID 8958075
[(2R)-1-(4-methylanilino)-1-oxopropan-2-yl] (2S)-2-[(2-fluorobenzoyl)amino]-3-methylbutanoate
CID 9400164
[1-oxo-1-[2-(4-sulfamoylphenyl)ethylamino]propan-2-yl] (2S)-3-methyl-2-[(3-methylbenzoyl)amino]butanoate
CID 55937349
(2-amino-2-oxo-1-phenylethyl) (2S)-3-methyl-2-[(3-methylbenzoyl)amino]butanoate
CID 16591675
N-[1-(3-acetamido-2-methylanilino)-3-methyl-1-oxobutan-2-yl]-3-methylbenzamide
CID 134019283
[1-oxo-1-(2,4,6-trimethylanilino)propan-2-yl] (2S)-2-[(3,5-dimethoxybenzoyl)amino]-3-methylbutanoate
CID 55926803
[(2S)-1-oxo-1-[(1,3,5-trimethylpyrazol-4-yl)amino]propan-2-yl] (2S)-2-[(2-fluorobenzoyl)amino]-3-methylbutanoate
CID 8751044

Frequently Asked Questions

What is the IUPAC name of [1-(2,6-difluoroanilino)-1-oxopropan-2-yl] (2S)-3-methyl-2-[(3-methylbenzoyl)amino]butanoate?
The IUPAC name of [1-(2,6-difluoroanilino)-1-oxopropan-2-yl] (2S)-3-methyl-2-[(3-methylbenzoyl)amino]butanoate (CID 18276104) is [1-(2,6-difluoroanilino)-1-oxopropan-2-yl] (2S)-3-methyl-2-[(3-methylbenzoyl)amino]butanoate.
What is the SMILES notation for [1-(2,6-difluoroanilino)-1-oxopropan-2-yl] (2S)-3-methyl-2-[(3-methylbenzoyl)amino]butanoate?
The canonical SMILES for [1-(2,6-difluoroanilino)-1-oxopropan-2-yl] (2S)-3-methyl-2-[(3-methylbenzoyl)amino]butanoate is Cc1cccc(C(=O)N[C@H](C(=O)OC(C)C(=O)Nc2c(F)cccc2F)C(C)C)c1.
What is the InChIKey of [1-(2,6-difluoroanilino)-1-oxopropan-2-yl] (2S)-3-methyl-2-[(3-methylbenzoyl)amino]butanoate?
The InChIKey is JKVJOQSJCSGXGD-IBYPIGCZSA-N. The full InChI is InChI=1S/C22H24F2N2O4/c1-12(2)18(25-21(28)15-8-5-7-13(3)11-15)22(29)30-14(4)20(27)26-19-16(23)9-6-10-17(19)24/h5-12,14,18H,1-4H3,(H,25,28)(H,26,27)/t14?,18-/m0/s1.
What are the key properties of [1-(2,6-difluoroanilino)-1-oxopropan-2-yl] (2S)-3-methyl-2-[(3-methylbenzoyl)amino]butanoate?
[1-(2,6-difluoroanilino)-1-oxopropan-2-yl] (2S)-3-methyl-2-[(3-methylbenzoyl)amino]butanoate has a molecular weight of 418.44 g/mol, XLogP of 3.60, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(2,6-difluoroanilino)-1-oxopropan-2-yl] (2S)-3-methyl-2-[(3-methylbenzoyl)amino]butanoate is sourced from PubChem (CID 18276104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).