[2-methoxy-5-[[(E)-2-(2,4,6-triethoxyphenyl)ethenyl]sulfinylmethyl]phenyl] (2S)-2-amino-3-hydroxypropanoate

C25H33NO8S — CID 69119902

IUPAC[2-methoxy-5-[[(E)-2-(2,4,6-triethoxyphenyl)ethenyl]sulfinylmethyl]phenyl] (2S)-2-amino-3-hydroxypropanoate
SMILESCCOc1cc(OCC)c(/C=C/S(=O)Cc2ccc(OC)c(OC(=O)[C@@H](N)CO)c2)c(OCC)c1
InChIInChI=1S/C25H33NO8S/c1-5-31-18-13-22(32-6-2)19(23(14-18)33-7-3)10-11-35(29)16-17-8-9-21(30-4)24(12-17)34-25(28)20(26)15-27/h8-14,20,27H,5-7,15-16,26H2,1-4H3/b11-10+/t20-,35?/m0/s1
InChIKeyZRBKYMWZEQQSNV-UFYLQUKZSA-N
MW507.61 g/mol
LogP3.04
Rot. Bonds14

About [2-methoxy-5-[[(E)-2-(2,4,6-triethoxyphenyl)ethenyl]sulfinylmethyl]phenyl] (2S)-2-amino-3-hydroxypropanoate

[2-methoxy-5-[[(E)-2-(2,4,6-triethoxyphenyl)ethenyl]sulfinylmethyl]phenyl] (2S)-2-amino-3-hydroxypropanoate (PubChem CID 69119902) has the molecular formula C25H33NO8S and a molecular weight of 507.61 g/mol. Its IUPAC name is [2-methoxy-5-[[(E)-2-(2,4,6-triethoxyphenyl)ethenyl]sulfinylmethyl]phenyl] (2S)-2-amino-3-hydroxypropanoate.

Molecular Properties

Compound Name[2-methoxy-5-[[(E)-2-(2,4,6-triethoxyphenyl)ethenyl]sulfinylmethyl]phenyl] (2S)-2-amino-3-hydroxypropanoate
PubChem CID69119902
Molecular FormulaC25H33NO8S
Molecular Weight507.61 g/mol
Exact Mass507.19
IUPAC Name[2-methoxy-5-[[(E)-2-(2,4,6-triethoxyphenyl)ethenyl]sulfinylmethyl]phenyl] (2S)-2-amino-3-hydroxypropanoate
SMILESCCOc1cc(OCC)c(/C=C/S(=O)Cc2ccc(OC)c(OC(=O)[C@@H](N)CO)c2)c(OCC)c1
InChIInChI=1S/C25H33NO8S/c1-5-31-18-13-22(32-6-2)19(23(14-18)33-7-3)10-11-35(29)16-17-8-9-21(30-4)24(12-17)34-25(28)20(26)15-27/h8-14,20,27H,5-7,15-16,26H2,1-4H3/b11-10+/t20-,35?/m0/s1
InChIKeyZRBKYMWZEQQSNV-UFYLQUKZSA-N
XLogP3.04
TPSA126.54 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds14
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500507.61
LogP ≤ 53.04
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-[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-[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]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
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
4-[2-methoxy-5-[[(E)-2-(2,4,6-trimethoxyphenyl)ethenyl]sulfinylmethyl]anilino]-2-methyl-4-oxobutanoic acid
CID 68557772
3-[2-methoxy-5-[[(E)-2-(2,4,6-trimethoxyphenyl)ethenyl]sulfinylmethyl]phenoxy]-3-oxopropanoic acid;2-[2-methoxy-5-[[(E)-2-(2,4,6-trimethoxyphenyl)ethenyl]sulfinylmethyl]phenyl]-3,5-dinitrobenzoic acid
CID 161286544
4-[2-[2-methoxy-5-[[(E)-2-(2,4,6-trimethoxyphenyl)ethenyl]sulfinylmethyl]anilino]-2-oxoethoxy]-4-oxobutanoic acid
CID 11295573
2-amino-3-(4-ethoxy-3-methoxyphenyl)propanoic acid
CID 54846805

Frequently Asked Questions

What is the IUPAC name of [2-methoxy-5-[[(E)-2-(2,4,6-triethoxyphenyl)ethenyl]sulfinylmethyl]phenyl] (2S)-2-amino-3-hydroxypropanoate?
The IUPAC name of [2-methoxy-5-[[(E)-2-(2,4,6-triethoxyphenyl)ethenyl]sulfinylmethyl]phenyl] (2S)-2-amino-3-hydroxypropanoate (CID 69119902) is [2-methoxy-5-[[(E)-2-(2,4,6-triethoxyphenyl)ethenyl]sulfinylmethyl]phenyl] (2S)-2-amino-3-hydroxypropanoate.
What is the SMILES notation for [2-methoxy-5-[[(E)-2-(2,4,6-triethoxyphenyl)ethenyl]sulfinylmethyl]phenyl] (2S)-2-amino-3-hydroxypropanoate?
The canonical SMILES for [2-methoxy-5-[[(E)-2-(2,4,6-triethoxyphenyl)ethenyl]sulfinylmethyl]phenyl] (2S)-2-amino-3-hydroxypropanoate is CCOc1cc(OCC)c(/C=C/S(=O)Cc2ccc(OC)c(OC(=O)[C@@H](N)CO)c2)c(OCC)c1.
What is the InChIKey of [2-methoxy-5-[[(E)-2-(2,4,6-triethoxyphenyl)ethenyl]sulfinylmethyl]phenyl] (2S)-2-amino-3-hydroxypropanoate?
The InChIKey is ZRBKYMWZEQQSNV-UFYLQUKZSA-N. The full InChI is InChI=1S/C25H33NO8S/c1-5-31-18-13-22(32-6-2)19(23(14-18)33-7-3)10-11-35(29)16-17-8-9-21(30-4)24(12-17)34-25(28)20(26)15-27/h8-14,20,27H,5-7,15-16,26H2,1-4H3/b11-10+/t20-,35?/m0/s1.
What are the key properties of [2-methoxy-5-[[(E)-2-(2,4,6-triethoxyphenyl)ethenyl]sulfinylmethyl]phenyl] (2S)-2-amino-3-hydroxypropanoate?
[2-methoxy-5-[[(E)-2-(2,4,6-triethoxyphenyl)ethenyl]sulfinylmethyl]phenyl] (2S)-2-amino-3-hydroxypropanoate has a molecular weight of 507.61 g/mol, XLogP of 3.04, 14 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [2-methoxy-5-[[(E)-2-(2,4,6-triethoxyphenyl)ethenyl]sulfinylmethyl]phenyl] (2S)-2-amino-3-hydroxypropanoate is sourced from PubChem (CID 69119902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).