2-[4-[4-hydroxy-3-(2-methylpropylcarbamoyl)phenoxy]-3,5-dimethylanilino]-2-oxoacetic acid

C21H24N2O6 — CID 18614253

IUPAC2-[4-[4-hydroxy-3-(2-methylpropylcarbamoyl)phenoxy]-3,5-dimethylanilino]-2-oxoacetic acid
SMILESCc1cc(NC(=O)C(=O)O)cc(C)c1Oc1ccc(O)c(C(=O)NCC(C)C)c1
InChIInChI=1S/C21H24N2O6/c1-11(2)10-22-19(25)16-9-15(5-6-17(16)24)29-18-12(3)7-14(8-13(18)4)23-20(26)21(27)28/h5-9,11,24H,10H2,1-4H3,(H,22,25)(H,23,26)(H,27,28)
InChIKeyNDGCAKMLCYHZNU-UHFFFAOYSA-N
MW400.43 g/mol
LogP3.21
Rot. Bonds6

About 2-[4-[4-hydroxy-3-(2-methylpropylcarbamoyl)phenoxy]-3,5-dimethylanilino]-2-oxoacetic acid

2-[4-[4-hydroxy-3-(2-methylpropylcarbamoyl)phenoxy]-3,5-dimethylanilino]-2-oxoacetic acid (PubChem CID 18614253) has the molecular formula C21H24N2O6 and a molecular weight of 400.43 g/mol. Its IUPAC name is 2-[4-[4-hydroxy-3-(2-methylpropylcarbamoyl)phenoxy]-3,5-dimethylanilino]-2-oxoacetic acid.

Molecular Properties

Compound Name2-[4-[4-hydroxy-3-(2-methylpropylcarbamoyl)phenoxy]-3,5-dimethylanilino]-2-oxoacetic acid
PubChem CID18614253
Molecular FormulaC21H24N2O6
Molecular Weight400.43 g/mol
Exact Mass400.16
IUPAC Name2-[4-[4-hydroxy-3-(2-methylpropylcarbamoyl)phenoxy]-3,5-dimethylanilino]-2-oxoacetic acid
SMILESCc1cc(NC(=O)C(=O)O)cc(C)c1Oc1ccc(O)c(C(=O)NCC(C)C)c1
InChIInChI=1S/C21H24N2O6/c1-11(2)10-22-19(25)16-9-15(5-6-17(16)24)29-18-12(3)7-14(8-13(18)4)23-20(26)21(27)28/h5-9,11,24H,10H2,1-4H3,(H,22,25)(H,23,26)(H,27,28)
InChIKeyNDGCAKMLCYHZNU-UHFFFAOYSA-N
XLogP3.21
TPSA124.96 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.43
LogP ≤ 53.21
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'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-[3-(2-bicyclo[2.2.1]heptanylcarbamoyl)-4-hydroxyphenoxy]-3,5-dimethylanilino]-2-oxoacetic acid
CID 18614239
2-[3-chloro-4-[3-[ethyl(methyl)carbamoyl]-4-hydroxyphenoxy]-5-methylanilino]-2-oxoacetic acid
CID 18614082
2-[4-[4-hydroxy-3-(propan-2-ylsulfamoyl)phenoxy]-3,5-dimethylanilino]-2-oxoacetic acid
CID 10159244
ethyl 2-[4-[4-hydroxy-3-(1-phenylpropylcarbamoyl)phenoxy]-3,5-dimethylanilino]-2-oxoacetate
CID 59041708
2-[4-(4-fluorophenoxy)-3,5-dimethylanilino]-2-oxoacetic acid
CID 18614062
2-[4-[3-(3,3-dimethylpiperidine-1-carbonyl)-4-hydroxyphenoxy]-3,5-dimethylanilino]-2-oxoacetic acid
CID 18614280
3-[4-[3-[cyclobutyl(methyl)carbamoyl]-4-hydroxyphenoxy]-3,5-dimethylanilino]-2-methyl-3-oxopropanoic acid
CID 22344981
2-[4-[3-(tert-butylsulfonylamino)-4-hydroxyphenoxy]-3,5-dimethylanilino]-2-oxoacetic acid
CID 10274703
5-(4-amino-2,6-dimethylphenoxy)-N-benzyl-2-hydroxybenzamide
CID 59041777
2-[[7-[4-hydroxy-3-(2-morpholin-4-ylethylcarbamoyl)phenoxy]-6-methyl-2,3-dihydro-1H-inden-4-yl]amino]-2-oxoacetic acid
CID 58885673
2-[3,5-dimethyl-4-[(3-propan-2-yl-2H-indazol-5-yl)oxy]anilino]-2-oxoacetic acid
CID 70027980

Frequently Asked Questions

What is the IUPAC name of 2-[4-[4-hydroxy-3-(2-methylpropylcarbamoyl)phenoxy]-3,5-dimethylanilino]-2-oxoacetic acid?
The IUPAC name of 2-[4-[4-hydroxy-3-(2-methylpropylcarbamoyl)phenoxy]-3,5-dimethylanilino]-2-oxoacetic acid (CID 18614253) is 2-[4-[4-hydroxy-3-(2-methylpropylcarbamoyl)phenoxy]-3,5-dimethylanilino]-2-oxoacetic acid.
What is the SMILES notation for 2-[4-[4-hydroxy-3-(2-methylpropylcarbamoyl)phenoxy]-3,5-dimethylanilino]-2-oxoacetic acid?
The canonical SMILES for 2-[4-[4-hydroxy-3-(2-methylpropylcarbamoyl)phenoxy]-3,5-dimethylanilino]-2-oxoacetic acid is Cc1cc(NC(=O)C(=O)O)cc(C)c1Oc1ccc(O)c(C(=O)NCC(C)C)c1.
What is the InChIKey of 2-[4-[4-hydroxy-3-(2-methylpropylcarbamoyl)phenoxy]-3,5-dimethylanilino]-2-oxoacetic acid?
The InChIKey is NDGCAKMLCYHZNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N2O6/c1-11(2)10-22-19(25)16-9-15(5-6-17(16)24)29-18-12(3)7-14(8-13(18)4)23-20(26)21(27)28/h5-9,11,24H,10H2,1-4H3,(H,22,25)(H,23,26)(H,27,28).
What are the key properties of 2-[4-[4-hydroxy-3-(2-methylpropylcarbamoyl)phenoxy]-3,5-dimethylanilino]-2-oxoacetic acid?
2-[4-[4-hydroxy-3-(2-methylpropylcarbamoyl)phenoxy]-3,5-dimethylanilino]-2-oxoacetic acid has a molecular weight of 400.43 g/mol, XLogP of 3.21, 6 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[4-hydroxy-3-(2-methylpropylcarbamoyl)phenoxy]-3,5-dimethylanilino]-2-oxoacetic acid is sourced from PubChem (CID 18614253), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).