3-[benzyl-[2-(3-hydroxy-5-methylphenoxy)sulfonylphenyl]sulfonylamino]propanoic acid

C23H23NO8S2 — CID 57246135

IUPAC3-[benzyl-[2-(3-hydroxy-5-methylphenoxy)sulfonylphenyl]sulfonylamino]propanoic acid
SMILESCc1cc(O)cc(OS(=O)(=O)c2ccccc2S(=O)(=O)N(CCC(=O)O)Cc2ccccc2)c1
InChIInChI=1S/C23H23NO8S2/c1-17-13-19(25)15-20(14-17)32-34(30,31)22-10-6-5-9-21(22)33(28,29)24(12-11-23(26)27)16-18-7-3-2-4-8-18/h2-10,13-15,25H,11-12,16H2,1H3,(H,26,27)
InChIKeyVDEGUIRXFHQZOU-UHFFFAOYSA-N
MW505.57 g/mol
LogP3.13
Rot. Bonds10

About 3-[benzyl-[2-(3-hydroxy-5-methylphenoxy)sulfonylphenyl]sulfonylamino]propanoic acid

3-[benzyl-[2-(3-hydroxy-5-methylphenoxy)sulfonylphenyl]sulfonylamino]propanoic acid (PubChem CID 57246135) has the molecular formula C23H23NO8S2 and a molecular weight of 505.57 g/mol. Its IUPAC name is 3-[benzyl-[2-(3-hydroxy-5-methylphenoxy)sulfonylphenyl]sulfonylamino]propanoic acid.

Molecular Properties

Compound Name3-[benzyl-[2-(3-hydroxy-5-methylphenoxy)sulfonylphenyl]sulfonylamino]propanoic acid
PubChem CID57246135
Molecular FormulaC23H23NO8S2
Molecular Weight505.57 g/mol
Exact Mass505.09
IUPAC Name3-[benzyl-[2-(3-hydroxy-5-methylphenoxy)sulfonylphenyl]sulfonylamino]propanoic acid
SMILESCc1cc(O)cc(OS(=O)(=O)c2ccccc2S(=O)(=O)N(CCC(=O)O)Cc2ccccc2)c1
InChIInChI=1S/C23H23NO8S2/c1-17-13-19(25)15-20(14-17)32-34(30,31)22-10-6-5-9-21(22)33(28,29)24(12-11-23(26)27)16-18-7-3-2-4-8-18/h2-10,13-15,25H,11-12,16H2,1H3,(H,26,27)
InChIKeyVDEGUIRXFHQZOU-UHFFFAOYSA-N
XLogP3.13
TPSA138.28 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500505.57
LogP ≤ 53.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Related Compounds

(3-hydroxy-5-methylphenyl) 2-[ethyl(pyridin-4-ylmethyl)sulfamoyl]benzenesulfonate
CID 57222324
3-[benzyl-[2-[3-[(2-carbamimidoyloxazinan-5-yl)methoxy]-5-methylphenoxy]sulfonylphenyl]sulfonylamino]propanoic acid
CID 10146164
(3-hydroxy-5-methylphenyl) 2-[methyl(pyridin-3-ylmethyl)sulfamoyl]benzenesulfonate
CID 57322853
(3-hydroxy-5-methylphenyl) 2-methoxybenzenesulfonate
CID 22722473
3-[benzyl-(4-chlorophenyl)sulfonylamino]propanoic acid
CID 45472536
3-[benzyl-(4-bromophenyl)sulfonylamino]propanoic acid
CID 45472537
3-[benzyl-[(2-methyl-1,3-thiazol-5-yl)sulfonyl]amino]propanoic acid
CID 167750051
N-benzyl-2-hydroxy-N-(2-hydroxyethyl)benzenesulfonamide
CID 81233797
(3-hydroxy-5-methylphenyl) 3-methylsulfonylbenzenesulfonate
CID 57307806
methyl 3-[benzyl-(4-methoxyphenyl)sulfonylamino]propanoate
CID 22907062
3-[benzyl(propyl)sulfamoyl]propanoic acid
CID 43362028
3-[(3-methylphenyl)methyl-[(5-methyl-3-pyridinyl)sulfonyl]amino]propanoic acid
CID 167973521

Frequently Asked Questions

What is the IUPAC name of 3-[benzyl-[2-(3-hydroxy-5-methylphenoxy)sulfonylphenyl]sulfonylamino]propanoic acid?
The IUPAC name of 3-[benzyl-[2-(3-hydroxy-5-methylphenoxy)sulfonylphenyl]sulfonylamino]propanoic acid (CID 57246135) is 3-[benzyl-[2-(3-hydroxy-5-methylphenoxy)sulfonylphenyl]sulfonylamino]propanoic acid.
What is the SMILES notation for 3-[benzyl-[2-(3-hydroxy-5-methylphenoxy)sulfonylphenyl]sulfonylamino]propanoic acid?
The canonical SMILES for 3-[benzyl-[2-(3-hydroxy-5-methylphenoxy)sulfonylphenyl]sulfonylamino]propanoic acid is Cc1cc(O)cc(OS(=O)(=O)c2ccccc2S(=O)(=O)N(CCC(=O)O)Cc2ccccc2)c1.
What is the InChIKey of 3-[benzyl-[2-(3-hydroxy-5-methylphenoxy)sulfonylphenyl]sulfonylamino]propanoic acid?
The InChIKey is VDEGUIRXFHQZOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23NO8S2/c1-17-13-19(25)15-20(14-17)32-34(30,31)22-10-6-5-9-21(22)33(28,29)24(12-11-23(26)27)16-18-7-3-2-4-8-18/h2-10,13-15,25H,11-12,16H2,1H3,(H,26,27).
What are the key properties of 3-[benzyl-[2-(3-hydroxy-5-methylphenoxy)sulfonylphenyl]sulfonylamino]propanoic acid?
3-[benzyl-[2-(3-hydroxy-5-methylphenoxy)sulfonylphenyl]sulfonylamino]propanoic acid has a molecular weight of 505.57 g/mol, XLogP of 3.13, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[benzyl-[2-(3-hydroxy-5-methylphenoxy)sulfonylphenyl]sulfonylamino]propanoic acid is sourced from PubChem (CID 57246135), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).