methyl 3-(3,4-dimethoxyphenyl)-3-[[4-(trifluoromethylsulfonyl)benzoyl]amino]propanoate

C20H20F3NO7S — CID 46597144

IUPACmethyl 3-(3,4-dimethoxyphenyl)-3-[[4-(trifluoromethylsulfonyl)benzoyl]amino]propanoate
SMILESCOC(=O)CC(NC(=O)c1ccc(S(=O)(=O)C(F)(F)F)cc1)c1ccc(OC)c(OC)c1
InChIInChI=1S/C20H20F3NO7S/c1-29-16-9-6-13(10-17(16)30-2)15(11-18(25)31-3)24-19(26)12-4-7-14(8-5-12)32(27,28)20(21,22)23/h4-10,15H,11H2,1-3H3,(H,24,26)
InChIKeyAFLOYLIVICCQNZ-UHFFFAOYSA-N
MW475.44 g/mol
LogP3.03
Rot. Bonds8

About methyl 3-(3,4-dimethoxyphenyl)-3-[[4-(trifluoromethylsulfonyl)benzoyl]amino]propanoate

methyl 3-(3,4-dimethoxyphenyl)-3-[[4-(trifluoromethylsulfonyl)benzoyl]amino]propanoate (PubChem CID 46597144) has the molecular formula C20H20F3NO7S and a molecular weight of 475.44 g/mol. Its IUPAC name is methyl 3-(3,4-dimethoxyphenyl)-3-[[4-(trifluoromethylsulfonyl)benzoyl]amino]propanoate.

Molecular Properties

Compound Namemethyl 3-(3,4-dimethoxyphenyl)-3-[[4-(trifluoromethylsulfonyl)benzoyl]amino]propanoate
PubChem CID46597144
Molecular FormulaC20H20F3NO7S
Molecular Weight475.44 g/mol
Exact Mass475.09
IUPAC Namemethyl 3-(3,4-dimethoxyphenyl)-3-[[4-(trifluoromethylsulfonyl)benzoyl]amino]propanoate
SMILESCOC(=O)CC(NC(=O)c1ccc(S(=O)(=O)C(F)(F)F)cc1)c1ccc(OC)c(OC)c1
InChIInChI=1S/C20H20F3NO7S/c1-29-16-9-6-13(10-17(16)30-2)15(11-18(25)31-3)24-19(26)12-4-7-14(8-5-12)32(27,28)20(21,22)23/h4-10,15H,11H2,1-3H3,(H,24,26)
InChIKeyAFLOYLIVICCQNZ-UHFFFAOYSA-N
XLogP3.03
TPSA108.00 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.44
LogP ≤ 53.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze methyl 3-(3,4-dimethoxyphenyl)-3-[[4-(trifluoromethylsulfonyl)benzoyl]amino]propanoate with MolForge

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Related Compounds

methyl 3-(3,4-dimethoxyphenyl)-3-[[4-[methyl(propan-2-yl)sulfamoyl]benzoyl]amino]propanoate
CID 55490451
methyl 3-[[4-(aminomethyl)benzoyl]amino]-3-(3,4-dimethoxyphenyl)propanoate
CID 119274269
methyl 3-(3,4-dimethoxyphenyl)-3-[[3-(methylsulfamoyl)benzoyl]amino]propanoate
CID 46637244
methyl 3-(3,4-dimethoxyphenyl)-3-[(6-methoxypyridine-3-carbonyl)amino]propanoate
CID 17439253
methyl 3-(3,4-dimethoxyphenyl)-3-[[4-(3-methylbutoxy)benzoyl]amino]propanoate
CID 46657435
methyl 3-(2H-benzotriazole-5-carbonylamino)-3-(3,4-dimethoxyphenyl)propanoate
CID 17425922
methyl 3-[[2-[(3,4-dimethoxybenzoyl)amino]acetyl]amino]-3-(3,4-dimethoxyphenyl)propanoate
CID 55440930
methyl 3-(3,4-dimethoxyphenyl)-3-[[2-[(4-methylbenzoyl)amino]acetyl]amino]propanoate
CID 17439389
methyl (3S)-3-(3,4-dimethoxyphenyl)-3-[[2-[(4-methylbenzoyl)amino]acetyl]amino]propanoate
CID 40812712
methyl (3S)-3-(3,4-dimethoxyphenyl)-3-[(4-fluorophenyl)sulfonylamino]propanoate
CID 40917742
N-[1-(3,4-dimethoxyphenyl)propyl]-4-methoxybenzamide
CID 132651370
methyl 3-(3,4-dimethoxyphenyl)-3-[[5-(methylsulfamoyl)furan-2-carbonyl]amino]propanoate
CID 46438353

Frequently Asked Questions

What is the IUPAC name of methyl 3-(3,4-dimethoxyphenyl)-3-[[4-(trifluoromethylsulfonyl)benzoyl]amino]propanoate?
The IUPAC name of methyl 3-(3,4-dimethoxyphenyl)-3-[[4-(trifluoromethylsulfonyl)benzoyl]amino]propanoate (CID 46597144) is methyl 3-(3,4-dimethoxyphenyl)-3-[[4-(trifluoromethylsulfonyl)benzoyl]amino]propanoate.
What is the SMILES notation for methyl 3-(3,4-dimethoxyphenyl)-3-[[4-(trifluoromethylsulfonyl)benzoyl]amino]propanoate?
The canonical SMILES for methyl 3-(3,4-dimethoxyphenyl)-3-[[4-(trifluoromethylsulfonyl)benzoyl]amino]propanoate is COC(=O)CC(NC(=O)c1ccc(S(=O)(=O)C(F)(F)F)cc1)c1ccc(OC)c(OC)c1.
What is the InChIKey of methyl 3-(3,4-dimethoxyphenyl)-3-[[4-(trifluoromethylsulfonyl)benzoyl]amino]propanoate?
The InChIKey is AFLOYLIVICCQNZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20F3NO7S/c1-29-16-9-6-13(10-17(16)30-2)15(11-18(25)31-3)24-19(26)12-4-7-14(8-5-12)32(27,28)20(21,22)23/h4-10,15H,11H2,1-3H3,(H,24,26).
What are the key properties of methyl 3-(3,4-dimethoxyphenyl)-3-[[4-(trifluoromethylsulfonyl)benzoyl]amino]propanoate?
methyl 3-(3,4-dimethoxyphenyl)-3-[[4-(trifluoromethylsulfonyl)benzoyl]amino]propanoate has a molecular weight of 475.44 g/mol, XLogP of 3.03, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(3,4-dimethoxyphenyl)-3-[[4-(trifluoromethylsulfonyl)benzoyl]amino]propanoate is sourced from PubChem (CID 46597144), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).