2-[4-[3-(tert-butylsulfonylamino)-4-hydroxyphenoxy]-3,5-dimethylanilino]-2-oxoacetic acid

C20H24N2O7S — CID 10274703

IUPAC2-[4-[3-(tert-butylsulfonylamino)-4-hydroxyphenoxy]-3,5-dimethylanilino]-2-oxoacetic acid
SMILESCc1cc(NC(=O)C(=O)O)cc(C)c1Oc1ccc(O)c(NS(=O)(=O)C(C)(C)C)c1
InChIInChI=1S/C20H24N2O7S/c1-11-8-13(21-18(24)19(25)26)9-12(2)17(11)29-14-6-7-16(23)15(10-14)22-30(27,28)20(3,4)5/h6-10,22-23H,1-5H3,(H,21,24)(H,25,26)
InChIKeyJXRCGFMIYQYHGG-UHFFFAOYSA-N
MW436.49 g/mol
LogP3.36
Rot. Bonds5

About 2-[4-[3-(tert-butylsulfonylamino)-4-hydroxyphenoxy]-3,5-dimethylanilino]-2-oxoacetic acid

2-[4-[3-(tert-butylsulfonylamino)-4-hydroxyphenoxy]-3,5-dimethylanilino]-2-oxoacetic acid (PubChem CID 10274703) has the molecular formula C20H24N2O7S and a molecular weight of 436.49 g/mol. Its IUPAC name is 2-[4-[3-(tert-butylsulfonylamino)-4-hydroxyphenoxy]-3,5-dimethylanilino]-2-oxoacetic acid.

Molecular Properties

Compound Name2-[4-[3-(tert-butylsulfonylamino)-4-hydroxyphenoxy]-3,5-dimethylanilino]-2-oxoacetic acid
PubChem CID10274703
Molecular FormulaC20H24N2O7S
Molecular Weight436.49 g/mol
Exact Mass436.13
IUPAC Name2-[4-[3-(tert-butylsulfonylamino)-4-hydroxyphenoxy]-3,5-dimethylanilino]-2-oxoacetic acid
SMILESCc1cc(NC(=O)C(=O)O)cc(C)c1Oc1ccc(O)c(NS(=O)(=O)C(C)(C)C)c1
InChIInChI=1S/C20H24N2O7S/c1-11-8-13(21-18(24)19(25)26)9-12(2)17(11)29-14-6-7-16(23)15(10-14)22-30(27,28)20(3,4)5/h6-10,22-23H,1-5H3,(H,21,24)(H,25,26)
InChIKeyJXRCGFMIYQYHGG-UHFFFAOYSA-N
XLogP3.36
TPSA142.03 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.49
LogP ≤ 53.36
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-[4-(3-bromo-4-hydroxyphenoxy)-3,5-dimethylanilino]-2-oxoacetic acid
CID 19030095
2-[4-[4-hydroxy-3-(propan-2-ylsulfamoyl)phenoxy]-3,5-dimethylanilino]-2-oxoacetic acid
CID 10159244
ethyl 2-[4-[3-(cyclopropylsulfonylamino)-4-hydroxyphenoxy]-3,5-dimethylanilino]-2-oxoacetate
CID 10275556
2-[4-(4-fluorophenoxy)-3,5-dimethylanilino]-2-oxoacetic acid
CID 18614062
2-[4-[4-hydroxy-3-(2-methylpropylcarbamoyl)phenoxy]-3,5-dimethylanilino]-2-oxoacetic acid
CID 18614253
2-[3-chloro-4-[3-[ethyl(methyl)sulfamoyl]-4-hydroxyphenoxy]-5-methylanilino]-2-oxoacetic acid
CID 18614129
2-[3-chloro-4-[4-hydroxy-3-[methyl(propyl)sulfamoyl]phenoxy]-5-methylanilino]-2-oxoacetic acid
CID 18614196
2-[3-chloro-4-(4-hydroxy-3-morpholin-4-ylsulfonylphenoxy)-5-methylanilino]-2-oxoacetic acid
CID 18614122
ethyl 2-[4-[4-hydroxy-3-(2-methylpropanoylamino)phenoxy]-3,5-dimethylanilino]-2-oxoacetate
CID 59041781
N-[5-(4-acetamido-2,6-dimethylphenoxy)-2-hydroxyphenyl]-2-propylpentanamide
CID 59041729
N-[4-[3-[(4-tert-butylbenzoyl)amino]-4-hydroxyphenoxy]-3,5-dimethylphenyl]thiophene-2-carboxamide
CID 59041827
2-[4-[3-(3,3-dimethylpiperidine-1-carbonyl)-4-hydroxyphenoxy]-3,5-dimethylanilino]-2-oxoacetic acid
CID 18614280

Frequently Asked Questions

What is the IUPAC name of 2-[4-[3-(tert-butylsulfonylamino)-4-hydroxyphenoxy]-3,5-dimethylanilino]-2-oxoacetic acid?
The IUPAC name of 2-[4-[3-(tert-butylsulfonylamino)-4-hydroxyphenoxy]-3,5-dimethylanilino]-2-oxoacetic acid (CID 10274703) is 2-[4-[3-(tert-butylsulfonylamino)-4-hydroxyphenoxy]-3,5-dimethylanilino]-2-oxoacetic acid.
What is the SMILES notation for 2-[4-[3-(tert-butylsulfonylamino)-4-hydroxyphenoxy]-3,5-dimethylanilino]-2-oxoacetic acid?
The canonical SMILES for 2-[4-[3-(tert-butylsulfonylamino)-4-hydroxyphenoxy]-3,5-dimethylanilino]-2-oxoacetic acid is Cc1cc(NC(=O)C(=O)O)cc(C)c1Oc1ccc(O)c(NS(=O)(=O)C(C)(C)C)c1.
What is the InChIKey of 2-[4-[3-(tert-butylsulfonylamino)-4-hydroxyphenoxy]-3,5-dimethylanilino]-2-oxoacetic acid?
The InChIKey is JXRCGFMIYQYHGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24N2O7S/c1-11-8-13(21-18(24)19(25)26)9-12(2)17(11)29-14-6-7-16(23)15(10-14)22-30(27,28)20(3,4)5/h6-10,22-23H,1-5H3,(H,21,24)(H,25,26).
What are the key properties of 2-[4-[3-(tert-butylsulfonylamino)-4-hydroxyphenoxy]-3,5-dimethylanilino]-2-oxoacetic acid?
2-[4-[3-(tert-butylsulfonylamino)-4-hydroxyphenoxy]-3,5-dimethylanilino]-2-oxoacetic acid has a molecular weight of 436.49 g/mol, XLogP of 3.36, 5 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[3-(tert-butylsulfonylamino)-4-hydroxyphenoxy]-3,5-dimethylanilino]-2-oxoacetic acid is sourced from PubChem (CID 10274703), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).