[2-methoxy-5-[2-(2,4,6-trimethoxyphenyl)ethenylsulfinylmethyl]phenyl] 2-amino-3-hydroxypropanoate

C22H27NO8S — CID 67103049

IUPAC[2-methoxy-5-[2-(2,4,6-trimethoxyphenyl)ethenylsulfinylmethyl]phenyl] 2-amino-3-hydroxypropanoate
SMILESCOc1cc(OC)c(C=CS(=O)Cc2ccc(OC)c(OC(=O)C(N)CO)c2)c(OC)c1
InChIInChI=1S/C22H27NO8S/c1-27-15-10-19(29-3)16(20(11-15)30-4)7-8-32(26)13-14-5-6-18(28-2)21(9-14)31-22(25)17(23)12-24/h5-11,17,24H,12-13,23H2,1-4H3
InChIKeyWMHXCXLOOFCYGA-UHFFFAOYSA-N
MW465.52 g/mol
LogP1.87
Rot. Bonds11

About [2-methoxy-5-[2-(2,4,6-trimethoxyphenyl)ethenylsulfinylmethyl]phenyl] 2-amino-3-hydroxypropanoate

[2-methoxy-5-[2-(2,4,6-trimethoxyphenyl)ethenylsulfinylmethyl]phenyl] 2-amino-3-hydroxypropanoate (PubChem CID 67103049) has the molecular formula C22H27NO8S and a molecular weight of 465.52 g/mol. Its IUPAC name is [2-methoxy-5-[2-(2,4,6-trimethoxyphenyl)ethenylsulfinylmethyl]phenyl] 2-amino-3-hydroxypropanoate.

Molecular Properties

Compound Name[2-methoxy-5-[2-(2,4,6-trimethoxyphenyl)ethenylsulfinylmethyl]phenyl] 2-amino-3-hydroxypropanoate
PubChem CID67103049
Molecular FormulaC22H27NO8S
Molecular Weight465.52 g/mol
Exact Mass465.15
IUPAC Name[2-methoxy-5-[2-(2,4,6-trimethoxyphenyl)ethenylsulfinylmethyl]phenyl] 2-amino-3-hydroxypropanoate
SMILESCOc1cc(OC)c(C=CS(=O)Cc2ccc(OC)c(OC(=O)C(N)CO)c2)c(OC)c1
InChIInChI=1S/C22H27NO8S/c1-27-15-10-19(29-3)16(20(11-15)30-4)7-8-32(26)13-14-5-6-18(28-2)21(9-14)31-22(25)17(23)12-24/h5-11,17,24H,12-13,23H2,1-4H3
InChIKeyWMHXCXLOOFCYGA-UHFFFAOYSA-N
XLogP1.87
TPSA126.54 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.52
LogP ≤ 51.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

[2-methoxy-5-[[(E)-2-(2,4,6-triethoxyphenyl)ethenyl]sulfinylmethyl]phenyl] (2S)-2-amino-3-hydroxypropanoate
CID 69119902
[2-methoxy-5-[[(E)-2-(2,4,6-trimethoxyphenyl)ethenyl]sulfinylmethyl]phenyl] 4-chloro-4-oxobutanoate
CID 11340946
[2-methoxy-5-[2-(2,4,6-trimethoxyphenyl)ethenylsulfonylmethyl]phenyl] (2S)-2-amino-3-hydroxypropanoate
CID 90827301
[2-methoxy-5-[[(E)-2-(2,4,6-trimethoxyphenyl)ethenyl]sulfinylmethyl]phenyl] 2,2,3,3,3-pentafluoropropanoate
CID 87269886
2-methoxy-5-[[(E)-2-(2,4,6-trimethoxyphenyl)ethenyl]sulfinylmethyl]phenol
CID 11474409
[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]propanoic acid
CID 67102581
diethyl [2-methoxy-5-[2-(2,4,6-trimethoxyphenyl)ethenylsulfinylmethyl]phenyl] phosphate
CID 67103179
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]-2-methylpropanoic acid
CID 150415614
2-acetyloxy-3-[2-methoxy-5-[[(E)-2-(2,4,6-trimethoxyphenyl)ethenyl]sulfinylmethyl]phenyl]propanoic acid
CID 67102457
4-[2-methoxy-5-[[(E)-2-(2,4,6-trimethoxyphenyl)ethenyl]sulfinylmethyl]anilino]-2-methyl-4-oxobutanoic acid
CID 68557772

Frequently Asked Questions

What is the IUPAC name of [2-methoxy-5-[2-(2,4,6-trimethoxyphenyl)ethenylsulfinylmethyl]phenyl] 2-amino-3-hydroxypropanoate?
The IUPAC name of [2-methoxy-5-[2-(2,4,6-trimethoxyphenyl)ethenylsulfinylmethyl]phenyl] 2-amino-3-hydroxypropanoate (CID 67103049) is [2-methoxy-5-[2-(2,4,6-trimethoxyphenyl)ethenylsulfinylmethyl]phenyl] 2-amino-3-hydroxypropanoate.
What is the SMILES notation for [2-methoxy-5-[2-(2,4,6-trimethoxyphenyl)ethenylsulfinylmethyl]phenyl] 2-amino-3-hydroxypropanoate?
The canonical SMILES for [2-methoxy-5-[2-(2,4,6-trimethoxyphenyl)ethenylsulfinylmethyl]phenyl] 2-amino-3-hydroxypropanoate is COc1cc(OC)c(C=CS(=O)Cc2ccc(OC)c(OC(=O)C(N)CO)c2)c(OC)c1.
What is the InChIKey of [2-methoxy-5-[2-(2,4,6-trimethoxyphenyl)ethenylsulfinylmethyl]phenyl] 2-amino-3-hydroxypropanoate?
The InChIKey is WMHXCXLOOFCYGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27NO8S/c1-27-15-10-19(29-3)16(20(11-15)30-4)7-8-32(26)13-14-5-6-18(28-2)21(9-14)31-22(25)17(23)12-24/h5-11,17,24H,12-13,23H2,1-4H3.
What are the key properties of [2-methoxy-5-[2-(2,4,6-trimethoxyphenyl)ethenylsulfinylmethyl]phenyl] 2-amino-3-hydroxypropanoate?
[2-methoxy-5-[2-(2,4,6-trimethoxyphenyl)ethenylsulfinylmethyl]phenyl] 2-amino-3-hydroxypropanoate has a molecular weight of 465.52 g/mol, XLogP of 1.87, 11 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [2-methoxy-5-[2-(2,4,6-trimethoxyphenyl)ethenylsulfinylmethyl]phenyl] 2-amino-3-hydroxypropanoate is sourced from PubChem (CID 67103049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).