3-[4-[3-[cyclobutyl(methyl)carbamoyl]-4-hydroxyphenoxy]-3,5-dimethylanilino]-2-methyl-3-oxopropanoic acid

C24H28N2O6 — CID 22344981

IUPAC3-[4-[3-[cyclobutyl(methyl)carbamoyl]-4-hydroxyphenoxy]-3,5-dimethylanilino]-2-methyl-3-oxopropanoic acid
SMILESCc1cc(NC(=O)C(C)C(=O)O)cc(C)c1Oc1ccc(O)c(C(=O)N(C)C2CCC2)c1
InChIInChI=1S/C24H28N2O6/c1-13-10-16(25-22(28)15(3)24(30)31)11-14(2)21(13)32-18-8-9-20(27)19(12-18)23(29)26(4)17-6-5-7-17/h8-12,15,17,27H,5-7H2,1-4H3,(H,25,28)(H,30,31)
InChIKeyLCHYNZHMWBWWQW-UHFFFAOYSA-N
MW440.50 g/mol
LogP4.09
Rot. Bonds7

About 3-[4-[3-[cyclobutyl(methyl)carbamoyl]-4-hydroxyphenoxy]-3,5-dimethylanilino]-2-methyl-3-oxopropanoic acid

3-[4-[3-[cyclobutyl(methyl)carbamoyl]-4-hydroxyphenoxy]-3,5-dimethylanilino]-2-methyl-3-oxopropanoic acid (PubChem CID 22344981) has the molecular formula C24H28N2O6 and a molecular weight of 440.50 g/mol. Its IUPAC name is 3-[4-[3-[cyclobutyl(methyl)carbamoyl]-4-hydroxyphenoxy]-3,5-dimethylanilino]-2-methyl-3-oxopropanoic acid.

Molecular Properties

Compound Name3-[4-[3-[cyclobutyl(methyl)carbamoyl]-4-hydroxyphenoxy]-3,5-dimethylanilino]-2-methyl-3-oxopropanoic acid
PubChem CID22344981
Molecular FormulaC24H28N2O6
Molecular Weight440.50 g/mol
Exact Mass440.19
IUPAC Name3-[4-[3-[cyclobutyl(methyl)carbamoyl]-4-hydroxyphenoxy]-3,5-dimethylanilino]-2-methyl-3-oxopropanoic acid
SMILESCc1cc(NC(=O)C(C)C(=O)O)cc(C)c1Oc1ccc(O)c(C(=O)N(C)C2CCC2)c1
InChIInChI=1S/C24H28N2O6/c1-13-10-16(25-22(28)15(3)24(30)31)11-14(2)21(13)32-18-8-9-20(27)19(12-18)23(29)26(4)17-6-5-7-17/h8-12,15,17,27H,5-7H2,1-4H3,(H,25,28)(H,30,31)
InChIKeyLCHYNZHMWBWWQW-UHFFFAOYSA-N
XLogP4.09
TPSA116.17 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.50
LogP ≤ 54.09
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[4-[3-[cyclobutyl(methyl)carbamoyl]-4-hydroxyphenoxy]-3,5-dimethylanilino]-2-methyl-3-oxopropanoic acid?
The IUPAC name of 3-[4-[3-[cyclobutyl(methyl)carbamoyl]-4-hydroxyphenoxy]-3,5-dimethylanilino]-2-methyl-3-oxopropanoic acid (CID 22344981) is 3-[4-[3-[cyclobutyl(methyl)carbamoyl]-4-hydroxyphenoxy]-3,5-dimethylanilino]-2-methyl-3-oxopropanoic acid.
What is the SMILES notation for 3-[4-[3-[cyclobutyl(methyl)carbamoyl]-4-hydroxyphenoxy]-3,5-dimethylanilino]-2-methyl-3-oxopropanoic acid?
The canonical SMILES for 3-[4-[3-[cyclobutyl(methyl)carbamoyl]-4-hydroxyphenoxy]-3,5-dimethylanilino]-2-methyl-3-oxopropanoic acid is Cc1cc(NC(=O)C(C)C(=O)O)cc(C)c1Oc1ccc(O)c(C(=O)N(C)C2CCC2)c1.
What is the InChIKey of 3-[4-[3-[cyclobutyl(methyl)carbamoyl]-4-hydroxyphenoxy]-3,5-dimethylanilino]-2-methyl-3-oxopropanoic acid?
The InChIKey is LCHYNZHMWBWWQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28N2O6/c1-13-10-16(25-22(28)15(3)24(30)31)11-14(2)21(13)32-18-8-9-20(27)19(12-18)23(29)26(4)17-6-5-7-17/h8-12,15,17,27H,5-7H2,1-4H3,(H,25,28)(H,30,31).
What are the key properties of 3-[4-[3-[cyclobutyl(methyl)carbamoyl]-4-hydroxyphenoxy]-3,5-dimethylanilino]-2-methyl-3-oxopropanoic acid?
3-[4-[3-[cyclobutyl(methyl)carbamoyl]-4-hydroxyphenoxy]-3,5-dimethylanilino]-2-methyl-3-oxopropanoic acid has a molecular weight of 440.50 g/mol, XLogP of 4.09, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[3-[cyclobutyl(methyl)carbamoyl]-4-hydroxyphenoxy]-3,5-dimethylanilino]-2-methyl-3-oxopropanoic acid is sourced from PubChem (CID 22344981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).