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

C22H27NO9S — CID 90827301

IUPAC[2-methoxy-5-[2-(2,4,6-trimethoxyphenyl)ethenylsulfonylmethyl]phenyl] (2S)-2-amino-3-hydroxypropanoate
SMILESCOc1cc(OC)c(C=CS(=O)(=O)Cc2ccc(OC)c(OC(=O)[C@@H](N)CO)c2)c(OC)c1
InChIInChI=1S/C22H27NO9S/c1-28-15-10-19(30-3)16(20(11-15)31-4)7-8-33(26,27)13-14-5-6-18(29-2)21(9-14)32-22(25)17(23)12-24/h5-11,17,24H,12-13,23H2,1-4H3/t17-/m0/s1
InChIKeyQACYLADJTCNTNM-KRWDZBQOSA-N
MW481.52 g/mol
LogP1.53
Rot. Bonds11

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

[2-methoxy-5-[2-(2,4,6-trimethoxyphenyl)ethenylsulfonylmethyl]phenyl] (2S)-2-amino-3-hydroxypropanoate (PubChem CID 90827301) has the molecular formula C22H27NO9S and a molecular weight of 481.52 g/mol. Its IUPAC name is [2-methoxy-5-[2-(2,4,6-trimethoxyphenyl)ethenylsulfonylmethyl]phenyl] (2S)-2-amino-3-hydroxypropanoate.

Molecular Properties

Compound Name[2-methoxy-5-[2-(2,4,6-trimethoxyphenyl)ethenylsulfonylmethyl]phenyl] (2S)-2-amino-3-hydroxypropanoate
PubChem CID90827301
Molecular FormulaC22H27NO9S
Molecular Weight481.52 g/mol
Exact Mass481.14
IUPAC Name[2-methoxy-5-[2-(2,4,6-trimethoxyphenyl)ethenylsulfonylmethyl]phenyl] (2S)-2-amino-3-hydroxypropanoate
SMILESCOc1cc(OC)c(C=CS(=O)(=O)Cc2ccc(OC)c(OC(=O)[C@@H](N)CO)c2)c(OC)c1
InChIInChI=1S/C22H27NO9S/c1-28-15-10-19(30-3)16(20(11-15)31-4)7-8-33(26,27)13-14-5-6-18(29-2)21(9-14)32-22(25)17(23)12-24/h5-11,17,24H,12-13,23H2,1-4H3/t17-/m0/s1
InChIKeyQACYLADJTCNTNM-KRWDZBQOSA-N
XLogP1.53
TPSA143.61 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds11
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.52
LogP ≤ 51.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

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-trimethoxyphenyl)ethenyl]sulfonylmethyl]phenyl] 2,2-difluoroacetate
CID 11751795
[2-methoxy-5-[[(E)-2-(2,4,6-trimethoxyphenyl)ethenyl]sulfonylmethyl]phenyl] (2R)-2,6-diaminohexanoate
CID 87270144
[2-methoxy-5-[[(E)-2-(2,4,6-trimethoxyphenyl)ethenyl]sulfonylmethyl]phenyl] 2-aminoacetate
CID 11396794
[2-methoxy-5-[[(E)-2-(2,4,6-trimethoxyphenyl)ethenyl]sulfonylmethyl]phenyl] 3,5-diaminobenzoate
CID 11443926
[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]sulfonylmethyl]phenyl] 2-phosphonooxyacetate
CID 87269961
[2-methoxy-5-[2-(2,4,6-trimethoxyphenyl)ethenylsulfonylmethyl]phenyl] 2-acetyloxy-2-methylpropanoate
CID 72968130
[2-methoxy-5-[[(E)-2-(2,4,6-trimethoxyphenyl)ethenyl]sulfonylmethyl]phenyl] 3,5-dinitrobenzoate
CID 11433261
[2-methoxy-5-[[(E)-2-(2,4,6-trimethoxyphenyl)ethenyl]sulfonylmethyl]phenyl] 2-(4-methylpiperazin-1-yl)acetate
CID 11364616
methyl (2S)-2-[2-methoxy-5-[[(E)-2-(2,4,6-trimethoxyphenyl)ethenyl]sulfonylmethyl]anilino]propanoate
CID 70685313
2-[2-methoxy-5-[2-(2,4,6-trimethoxyphenyl)ethenylsulfonylmethyl]phenyl]guanidine
CID 85096180
methyl N-[2-methoxy-5-[2-(2,4,6-trimethoxyphenyl)ethenylsulfonylmethyl]phenyl]-N-methylcarbamate
CID 171137401

Frequently Asked Questions

What is the IUPAC name of [2-methoxy-5-[2-(2,4,6-trimethoxyphenyl)ethenylsulfonylmethyl]phenyl] (2S)-2-amino-3-hydroxypropanoate?
The IUPAC name of [2-methoxy-5-[2-(2,4,6-trimethoxyphenyl)ethenylsulfonylmethyl]phenyl] (2S)-2-amino-3-hydroxypropanoate (CID 90827301) is [2-methoxy-5-[2-(2,4,6-trimethoxyphenyl)ethenylsulfonylmethyl]phenyl] (2S)-2-amino-3-hydroxypropanoate.
What is the SMILES notation for [2-methoxy-5-[2-(2,4,6-trimethoxyphenyl)ethenylsulfonylmethyl]phenyl] (2S)-2-amino-3-hydroxypropanoate?
The canonical SMILES for [2-methoxy-5-[2-(2,4,6-trimethoxyphenyl)ethenylsulfonylmethyl]phenyl] (2S)-2-amino-3-hydroxypropanoate is COc1cc(OC)c(C=CS(=O)(=O)Cc2ccc(OC)c(OC(=O)[C@@H](N)CO)c2)c(OC)c1.
What is the InChIKey of [2-methoxy-5-[2-(2,4,6-trimethoxyphenyl)ethenylsulfonylmethyl]phenyl] (2S)-2-amino-3-hydroxypropanoate?
The InChIKey is QACYLADJTCNTNM-KRWDZBQOSA-N. The full InChI is InChI=1S/C22H27NO9S/c1-28-15-10-19(30-3)16(20(11-15)31-4)7-8-33(26,27)13-14-5-6-18(29-2)21(9-14)32-22(25)17(23)12-24/h5-11,17,24H,12-13,23H2,1-4H3/t17-/m0/s1.
What are the key properties of [2-methoxy-5-[2-(2,4,6-trimethoxyphenyl)ethenylsulfonylmethyl]phenyl] (2S)-2-amino-3-hydroxypropanoate?
[2-methoxy-5-[2-(2,4,6-trimethoxyphenyl)ethenylsulfonylmethyl]phenyl] (2S)-2-amino-3-hydroxypropanoate has a molecular weight of 481.52 g/mol, XLogP of 1.53, 11 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [2-methoxy-5-[2-(2,4,6-trimethoxyphenyl)ethenylsulfonylmethyl]phenyl] (2S)-2-amino-3-hydroxypropanoate is sourced from PubChem (CID 90827301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).