2-[5-[[2-hydroxy-2-(2,4,6-trimethoxyphenyl)ethyl]sulfonylmethyl]-2-methoxyanilino]propanoic acid

C22H29NO9S — CID 66810451

IUPAC2-[5-[[2-hydroxy-2-(2,4,6-trimethoxyphenyl)ethyl]sulfonylmethyl]-2-methoxyanilino]propanoic acid
SMILESCOc1cc(OC)c(C(O)CS(=O)(=O)Cc2ccc(OC)c(NC(C)C(=O)O)c2)c(OC)c1
InChIInChI=1S/C22H29NO9S/c1-13(22(25)26)23-16-8-14(6-7-18(16)30-3)11-33(27,28)12-17(24)21-19(31-4)9-15(29-2)10-20(21)32-5/h6-10,13,17,23-24H,11-12H2,1-5H3,(H,25,26)
InChIKeyIBKVHLDVZQTICZ-UHFFFAOYSA-N
MW483.54 g/mol
LogP2.25
Rot. Bonds12

About 2-[5-[[2-hydroxy-2-(2,4,6-trimethoxyphenyl)ethyl]sulfonylmethyl]-2-methoxyanilino]propanoic acid

2-[5-[[2-hydroxy-2-(2,4,6-trimethoxyphenyl)ethyl]sulfonylmethyl]-2-methoxyanilino]propanoic acid (PubChem CID 66810451) has the molecular formula C22H29NO9S and a molecular weight of 483.54 g/mol. Its IUPAC name is 2-[5-[[2-hydroxy-2-(2,4,6-trimethoxyphenyl)ethyl]sulfonylmethyl]-2-methoxyanilino]propanoic acid.

Molecular Properties

Compound Name2-[5-[[2-hydroxy-2-(2,4,6-trimethoxyphenyl)ethyl]sulfonylmethyl]-2-methoxyanilino]propanoic acid
PubChem CID66810451
Molecular FormulaC22H29NO9S
Molecular Weight483.54 g/mol
Exact Mass483.16
IUPAC Name2-[5-[[2-hydroxy-2-(2,4,6-trimethoxyphenyl)ethyl]sulfonylmethyl]-2-methoxyanilino]propanoic acid
SMILESCOc1cc(OC)c(C(O)CS(=O)(=O)Cc2ccc(OC)c(NC(C)C(=O)O)c2)c(OC)c1
InChIInChI=1S/C22H29NO9S/c1-13(22(25)26)23-16-8-14(6-7-18(16)30-3)11-33(27,28)12-17(24)21-19(31-4)9-15(29-2)10-20(21)32-5/h6-10,13,17,23-24H,11-12H2,1-5H3,(H,25,26)
InChIKeyIBKVHLDVZQTICZ-UHFFFAOYSA-N
XLogP2.25
TPSA140.62 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds12
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500483.54
LogP ≤ 52.25
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Analyze 2-[5-[[2-hydroxy-2-(2,4,6-trimethoxyphenyl)ethyl]sulfonylmethyl]-2-methoxyanilino]propanoic acid with MolForge

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Related Compounds

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)ethylsulfonylmethyl]anilino]-3-phenylpropanoic acid
CID 73442819
2-(5-carbamoyl-2-methoxyanilino)propanoic acid
CID 66174329
2-[2-methoxy-5-[[(E)-2-(2,4,6-trimethoxyphenyl)ethenyl]sulfonylmethyl]anilino]acetic acid
CID 6918736
methyl N-[2-methoxy-5-[[(Z)-2-(2,4,6-trimethoxyphenyl)ethenyl]sulfonylmethyl]phenyl]carbamate
CID 142801174
sodium;hydride;2-[2-methoxy-5-[[(E)-2-(2,4,6-trimethoxyphenyl)ethenyl]sulfonylmethyl]anilino]acetic acid
CID 173010380
methyl 2-(2,5-dimethoxyanilino)propanoate
CID 54941046
2-acetyloxy-2-[2-methoxy-5-[[(E)-2-(2,4,6-trimethoxyphenyl)ethenyl]sulfonylmethyl]phenyl]acetic acid
CID 87269973
[carboxy-[2-methoxy-5-[[(E)-2-(2,4,6-trimethoxyphenyl)ethenyl]sulfonylmethyl]phenyl]methyl]-triethylazanium
CID 87270173
2-hydroxy-N-[2-methoxy-5-[[(E)-2-(2,4,6-trimethoxyphenyl)ethenyl]sulfonylmethyl]phenyl]-2-methylpropanamide
CID 10345049
N-[5-[2-[2-(3-acetamido-4-methoxyphenyl)-2-hydroxyethyl]sulfonyl-1-hydroxyethyl]-2-methoxyphenyl]acetamide
CID 154379633
1-[(3,4-dimethoxyphenyl)methylsulfonyl]propan-2-amine
CID 81188878

Frequently Asked Questions

What is the IUPAC name of 2-[5-[[2-hydroxy-2-(2,4,6-trimethoxyphenyl)ethyl]sulfonylmethyl]-2-methoxyanilino]propanoic acid?
The IUPAC name of 2-[5-[[2-hydroxy-2-(2,4,6-trimethoxyphenyl)ethyl]sulfonylmethyl]-2-methoxyanilino]propanoic acid (CID 66810451) is 2-[5-[[2-hydroxy-2-(2,4,6-trimethoxyphenyl)ethyl]sulfonylmethyl]-2-methoxyanilino]propanoic acid.
What is the SMILES notation for 2-[5-[[2-hydroxy-2-(2,4,6-trimethoxyphenyl)ethyl]sulfonylmethyl]-2-methoxyanilino]propanoic acid?
The canonical SMILES for 2-[5-[[2-hydroxy-2-(2,4,6-trimethoxyphenyl)ethyl]sulfonylmethyl]-2-methoxyanilino]propanoic acid is COc1cc(OC)c(C(O)CS(=O)(=O)Cc2ccc(OC)c(NC(C)C(=O)O)c2)c(OC)c1.
What is the InChIKey of 2-[5-[[2-hydroxy-2-(2,4,6-trimethoxyphenyl)ethyl]sulfonylmethyl]-2-methoxyanilino]propanoic acid?
The InChIKey is IBKVHLDVZQTICZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29NO9S/c1-13(22(25)26)23-16-8-14(6-7-18(16)30-3)11-33(27,28)12-17(24)21-19(31-4)9-15(29-2)10-20(21)32-5/h6-10,13,17,23-24H,11-12H2,1-5H3,(H,25,26).
What are the key properties of 2-[5-[[2-hydroxy-2-(2,4,6-trimethoxyphenyl)ethyl]sulfonylmethyl]-2-methoxyanilino]propanoic acid?
2-[5-[[2-hydroxy-2-(2,4,6-trimethoxyphenyl)ethyl]sulfonylmethyl]-2-methoxyanilino]propanoic acid has a molecular weight of 483.54 g/mol, XLogP of 2.25, 12 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-[[2-hydroxy-2-(2,4,6-trimethoxyphenyl)ethyl]sulfonylmethyl]-2-methoxyanilino]propanoic acid is sourced from PubChem (CID 66810451), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).