(2S)-2-[2-methoxy-5-[[(E)-2-(2,4,6-trimethoxyphenyl)ethenyl]sulfonylmethyl]anilino]propanoic acid

C22H27NO8S — CID 10322251

IUPAC(2S)-2-[2-methoxy-5-[[(E)-2-(2,4,6-trimethoxyphenyl)ethenyl]sulfonylmethyl]anilino]propanoic acid
SMILESCOc1cc(OC)c(/C=C/S(=O)(=O)Cc2ccc(OC)c(N[C@@H](C)C(=O)O)c2)c(OC)c1
InChIInChI=1S/C22H27NO8S/c1-14(22(24)25)23-18-10-15(6-7-19(18)29-3)13-32(26,27)9-8-17-20(30-4)11-16(28-2)12-21(17)31-5/h6-12,14,23H,13H2,1-5H3,(H,24,25)/b9-8+/t14-/m0/s1
InChIKeyKLFKGEAXNPYTKB-VFNNOXKTSA-N
MW465.52 g/mol
LogP3.19
Rot. Bonds11

About (2S)-2-[2-methoxy-5-[[(E)-2-(2,4,6-trimethoxyphenyl)ethenyl]sulfonylmethyl]anilino]propanoic acid

(2S)-2-[2-methoxy-5-[[(E)-2-(2,4,6-trimethoxyphenyl)ethenyl]sulfonylmethyl]anilino]propanoic acid (PubChem CID 10322251) has the molecular formula C22H27NO8S and a molecular weight of 465.52 g/mol. Its IUPAC name is (2S)-2-[2-methoxy-5-[[(E)-2-(2,4,6-trimethoxyphenyl)ethenyl]sulfonylmethyl]anilino]propanoic acid.

Molecular Properties

Compound Name(2S)-2-[2-methoxy-5-[[(E)-2-(2,4,6-trimethoxyphenyl)ethenyl]sulfonylmethyl]anilino]propanoic acid
PubChem CID10322251
Molecular FormulaC22H27NO8S
Molecular Weight465.52 g/mol
Exact Mass465.15
IUPAC Name(2S)-2-[2-methoxy-5-[[(E)-2-(2,4,6-trimethoxyphenyl)ethenyl]sulfonylmethyl]anilino]propanoic acid
SMILESCOc1cc(OC)c(/C=C/S(=O)(=O)Cc2ccc(OC)c(N[C@@H](C)C(=O)O)c2)c(OC)c1
InChIInChI=1S/C22H27NO8S/c1-14(22(24)25)23-18-10-15(6-7-19(18)29-3)13-32(26,27)9-8-17-20(30-4)11-16(28-2)12-21(17)31-5/h6-12,14,23H,13H2,1-5H3,(H,24,25)/b9-8+/t14-/m0/s1
InChIKeyKLFKGEAXNPYTKB-VFNNOXKTSA-N
XLogP3.19
TPSA120.39 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.52
LogP ≤ 53.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[2-methoxy-5-[[(E)-2-(2,4,6-trimethoxyphenyl)ethenyl]sulfonylmethyl]anilino]propanoic acid?
The IUPAC name of (2S)-2-[2-methoxy-5-[[(E)-2-(2,4,6-trimethoxyphenyl)ethenyl]sulfonylmethyl]anilino]propanoic acid (CID 10322251) is (2S)-2-[2-methoxy-5-[[(E)-2-(2,4,6-trimethoxyphenyl)ethenyl]sulfonylmethyl]anilino]propanoic acid.
What is the SMILES notation for (2S)-2-[2-methoxy-5-[[(E)-2-(2,4,6-trimethoxyphenyl)ethenyl]sulfonylmethyl]anilino]propanoic acid?
The canonical SMILES for (2S)-2-[2-methoxy-5-[[(E)-2-(2,4,6-trimethoxyphenyl)ethenyl]sulfonylmethyl]anilino]propanoic acid is COc1cc(OC)c(/C=C/S(=O)(=O)Cc2ccc(OC)c(N[C@@H](C)C(=O)O)c2)c(OC)c1.
What is the InChIKey of (2S)-2-[2-methoxy-5-[[(E)-2-(2,4,6-trimethoxyphenyl)ethenyl]sulfonylmethyl]anilino]propanoic acid?
The InChIKey is KLFKGEAXNPYTKB-VFNNOXKTSA-N. The full InChI is InChI=1S/C22H27NO8S/c1-14(22(24)25)23-18-10-15(6-7-19(18)29-3)13-32(26,27)9-8-17-20(30-4)11-16(28-2)12-21(17)31-5/h6-12,14,23H,13H2,1-5H3,(H,24,25)/b9-8+/t14-/m0/s1.
What are the key properties of (2S)-2-[2-methoxy-5-[[(E)-2-(2,4,6-trimethoxyphenyl)ethenyl]sulfonylmethyl]anilino]propanoic acid?
(2S)-2-[2-methoxy-5-[[(E)-2-(2,4,6-trimethoxyphenyl)ethenyl]sulfonylmethyl]anilino]propanoic acid has a molecular weight of 465.52 g/mol, XLogP of 3.19, 11 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[2-methoxy-5-[[(E)-2-(2,4,6-trimethoxyphenyl)ethenyl]sulfonylmethyl]anilino]propanoic acid is sourced from PubChem (CID 10322251), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).