4-[2-methoxy-5-[[(E)-2-(2,4,6-trimethoxyphenyl)ethenyl]sulfinylmethyl]anilino]-2-methyl-4-oxobutanoic acid

C24H29NO8S — CID 68557772

IUPAC4-[2-methoxy-5-[[(E)-2-(2,4,6-trimethoxyphenyl)ethenyl]sulfinylmethyl]anilino]-2-methyl-4-oxobutanoic acid
SMILESCOc1cc(OC)c(/C=C/S(=O)Cc2ccc(OC)c(NC(=O)CC(C)C(=O)O)c2)c(OC)c1
InChIInChI=1S/C24H29NO8S/c1-15(24(27)28)10-23(26)25-19-11-16(6-7-20(19)31-3)14-34(29)9-8-18-21(32-4)12-17(30-2)13-22(18)33-5/h6-9,11-13,15H,10,14H2,1-5H3,(H,25,26)(H,27,28)/b9-8+
InChIKeyZOXSPQRRNUCHHS-CMDGGOBGSA-N
MW491.56 g/mol
LogP3.69
Rot. Bonds12

About 4-[2-methoxy-5-[[(E)-2-(2,4,6-trimethoxyphenyl)ethenyl]sulfinylmethyl]anilino]-2-methyl-4-oxobutanoic acid

4-[2-methoxy-5-[[(E)-2-(2,4,6-trimethoxyphenyl)ethenyl]sulfinylmethyl]anilino]-2-methyl-4-oxobutanoic acid (PubChem CID 68557772) has the molecular formula C24H29NO8S and a molecular weight of 491.56 g/mol. Its IUPAC name is 4-[2-methoxy-5-[[(E)-2-(2,4,6-trimethoxyphenyl)ethenyl]sulfinylmethyl]anilino]-2-methyl-4-oxobutanoic acid.

Molecular Properties

Compound Name4-[2-methoxy-5-[[(E)-2-(2,4,6-trimethoxyphenyl)ethenyl]sulfinylmethyl]anilino]-2-methyl-4-oxobutanoic acid
PubChem CID68557772
Molecular FormulaC24H29NO8S
Molecular Weight491.56 g/mol
Exact Mass491.16
IUPAC Name4-[2-methoxy-5-[[(E)-2-(2,4,6-trimethoxyphenyl)ethenyl]sulfinylmethyl]anilino]-2-methyl-4-oxobutanoic acid
SMILESCOc1cc(OC)c(/C=C/S(=O)Cc2ccc(OC)c(NC(=O)CC(C)C(=O)O)c2)c(OC)c1
InChIInChI=1S/C24H29NO8S/c1-15(24(27)28)10-23(26)25-19-11-16(6-7-20(19)31-3)14-34(29)9-8-18-21(32-4)12-17(30-2)13-22(18)33-5/h6-9,11-13,15H,10,14H2,1-5H3,(H,25,26)(H,27,28)/b9-8+
InChIKeyZOXSPQRRNUCHHS-CMDGGOBGSA-N
XLogP3.69
TPSA120.39 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.56
LogP ≤ 53.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 4-[2-methoxy-5-[[(E)-2-(2,4,6-trimethoxyphenyl)ethenyl]sulfinylmethyl]anilino]-2-methyl-4-oxobutanoic acid with MolForge

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Related Compounds

4-[2-[2-methoxy-5-[[(E)-2-(2,4,6-trimethoxyphenyl)ethenyl]sulfinylmethyl]anilino]-2-oxoethoxy]-4-oxobutanoic acid
CID 11295573
2-[[2-methoxy-5-[2-(2,4,6-trimethoxyphenyl)ethenylsulfinylmethyl]phenyl]sulfamoyl]acetic acid
CID 68562399
2-hydroxy-3-[2-methoxy-5-[[(E)-2-(2,4,6-trimethoxyphenyl)ethenyl]sulfinylmethyl]phenyl]propanoic acid
CID 67102581
2-methoxy-5-[[(E)-2-(2,4,6-trimethoxyphenyl)ethenyl]sulfinylmethyl]phenol
CID 11474409
2-acetyloxy-3-[2-methoxy-5-[[(E)-2-(2,4,6-trimethoxyphenyl)ethenyl]sulfinylmethyl]phenyl]propanoic acid
CID 67102457
[2-methoxy-5-[[(E)-2-(2,4,6-trimethoxyphenyl)ethenyl]sulfinylmethyl]phenyl] trifluoromethanesulfonate
CID 87269860
2-hydroxy-3-[2-methoxy-5-[[(E)-2-(2,4,6-trimethoxyphenyl)ethenyl]sulfinylmethyl]phenyl]-2-methylpropanoic acid
CID 150415614
[2-methoxy-5-[2-(2,4,6-trimethoxyphenyl)ethenylsulfinylmethyl]phenyl] 2-amino-3-hydroxypropanoate
CID 67103049
[2-methoxy-5-[[(E)-2-(2,4,6-trimethoxyphenyl)ethenyl]sulfinylmethyl]phenyl] 4-chloro-4-oxobutanoate
CID 11340946
[2-methoxy-5-[[(E)-2-(2,4,6-trimethoxyphenyl)ethenyl]sulfinylmethyl]phenyl] 2,2,3,3,3-pentafluoropropanoate
CID 87269886
diethyl [2-methoxy-5-[2-(2,4,6-trimethoxyphenyl)ethenylsulfinylmethyl]phenyl] phosphate
CID 67103179
methyl N-[2-methoxy-5-[[(Z)-2-(2,4,6-trimethoxyphenyl)ethenyl]sulfonylmethyl]phenyl]carbamate
CID 142801174

Frequently Asked Questions

What is the IUPAC name of 4-[2-methoxy-5-[[(E)-2-(2,4,6-trimethoxyphenyl)ethenyl]sulfinylmethyl]anilino]-2-methyl-4-oxobutanoic acid?
The IUPAC name of 4-[2-methoxy-5-[[(E)-2-(2,4,6-trimethoxyphenyl)ethenyl]sulfinylmethyl]anilino]-2-methyl-4-oxobutanoic acid (CID 68557772) is 4-[2-methoxy-5-[[(E)-2-(2,4,6-trimethoxyphenyl)ethenyl]sulfinylmethyl]anilino]-2-methyl-4-oxobutanoic acid.
What is the SMILES notation for 4-[2-methoxy-5-[[(E)-2-(2,4,6-trimethoxyphenyl)ethenyl]sulfinylmethyl]anilino]-2-methyl-4-oxobutanoic acid?
The canonical SMILES for 4-[2-methoxy-5-[[(E)-2-(2,4,6-trimethoxyphenyl)ethenyl]sulfinylmethyl]anilino]-2-methyl-4-oxobutanoic acid is COc1cc(OC)c(/C=C/S(=O)Cc2ccc(OC)c(NC(=O)CC(C)C(=O)O)c2)c(OC)c1.
What is the InChIKey of 4-[2-methoxy-5-[[(E)-2-(2,4,6-trimethoxyphenyl)ethenyl]sulfinylmethyl]anilino]-2-methyl-4-oxobutanoic acid?
The InChIKey is ZOXSPQRRNUCHHS-CMDGGOBGSA-N. The full InChI is InChI=1S/C24H29NO8S/c1-15(24(27)28)10-23(26)25-19-11-16(6-7-20(19)31-3)14-34(29)9-8-18-21(32-4)12-17(30-2)13-22(18)33-5/h6-9,11-13,15H,10,14H2,1-5H3,(H,25,26)(H,27,28)/b9-8+.
What are the key properties of 4-[2-methoxy-5-[[(E)-2-(2,4,6-trimethoxyphenyl)ethenyl]sulfinylmethyl]anilino]-2-methyl-4-oxobutanoic acid?
4-[2-methoxy-5-[[(E)-2-(2,4,6-trimethoxyphenyl)ethenyl]sulfinylmethyl]anilino]-2-methyl-4-oxobutanoic acid has a molecular weight of 491.56 g/mol, XLogP of 3.69, 12 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-methoxy-5-[[(E)-2-(2,4,6-trimethoxyphenyl)ethenyl]sulfinylmethyl]anilino]-2-methyl-4-oxobutanoic acid is sourced from PubChem (CID 68557772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).