2-[(5,6-dimethyl-1-benzofuran-2-carbonyl)amino]-2-methylbutanoic acid

C16H19NO4 — CID 119199838

IUPAC2-[(5,6-dimethyl-1-benzofuran-2-carbonyl)amino]-2-methylbutanoic acid
SMILESCCC(C)(NC(=O)c1cc2cc(C)c(C)cc2o1)C(=O)O
InChIInChI=1S/C16H19NO4/c1-5-16(4,15(19)20)17-14(18)13-8-11-6-9(2)10(3)7-12(11)21-13/h6-8H,5H2,1-4H3,(H,17,18)(H,19,20)
InChIKeyWYEXQCVXSMIQBI-UHFFFAOYSA-N
MW289.33 g/mol
LogP3.03
Rot. Bonds4

About 2-[(5,6-dimethyl-1-benzofuran-2-carbonyl)amino]-2-methylbutanoic acid

2-[(5,6-dimethyl-1-benzofuran-2-carbonyl)amino]-2-methylbutanoic acid (PubChem CID 119199838) has the molecular formula C16H19NO4 and a molecular weight of 289.33 g/mol. Its IUPAC name is 2-[(5,6-dimethyl-1-benzofuran-2-carbonyl)amino]-2-methylbutanoic acid.

Molecular Properties

Compound Name2-[(5,6-dimethyl-1-benzofuran-2-carbonyl)amino]-2-methylbutanoic acid
PubChem CID119199838
Molecular FormulaC16H19NO4
Molecular Weight289.33 g/mol
Exact Mass289.13
IUPAC Name2-[(5,6-dimethyl-1-benzofuran-2-carbonyl)amino]-2-methylbutanoic acid
SMILESCCC(C)(NC(=O)c1cc2cc(C)c(C)cc2o1)C(=O)O
InChIInChI=1S/C16H19NO4/c1-5-16(4,15(19)20)17-14(18)13-8-11-6-9(2)10(3)7-12(11)21-13/h6-8H,5H2,1-4H3,(H,17,18)(H,19,20)
InChIKeyWYEXQCVXSMIQBI-UHFFFAOYSA-N
XLogP3.03
TPSA79.54 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.33
LogP ≤ 53.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2-[(5-bromo-1-benzofuran-2-carbonyl)amino]-2-methylbutanoic acid
CID 119198892
N-(1-amino-2,3-dimethylbutan-2-yl)-5,6-dimethyl-1-benzofuran-2-carboxamide;hydrochloride
CID 119605826
N-(3-hydroxybutyl)-5,6-dimethyl-1-benzofuran-2-carboxamide
CID 111470191
2-[(2,5-dimethylbenzoyl)amino]-2-methylbutanoic acid
CID 79792717
2-methyl-2-[(5-methylfuran-3-carbonyl)amino]butanoic acid
CID 114819103
methyl 5,6-dimethyl-1-benzofuran-2-carboxylate
CID 23271204
N-(2-methylbutan-2-yl)-1-benzofuran-2-carboxamide
CID 40623926
2-[(4,5-dimethylthiophene-2-carbonyl)amino]-2-methylbutanoic acid
CID 79792186
2-[(2,4-dimethylbenzoyl)amino]-2-methylbutanoic acid
CID 79793464
2-[(4-methoxy-3,5-dimethylbenzoyl)amino]-2-methylbutanoic acid
CID 120686259
2-[(2,4-dimethyl-5-nitrobenzoyl)amino]-2-methylbutanoic acid
CID 122107399
2-methyl-2-[(3-pentan-3-yl-1,2-oxazole-5-carbonyl)amino]butanoic acid
CID 119199841

Frequently Asked Questions

What is the IUPAC name of 2-[(5,6-dimethyl-1-benzofuran-2-carbonyl)amino]-2-methylbutanoic acid?
The IUPAC name of 2-[(5,6-dimethyl-1-benzofuran-2-carbonyl)amino]-2-methylbutanoic acid (CID 119199838) is 2-[(5,6-dimethyl-1-benzofuran-2-carbonyl)amino]-2-methylbutanoic acid.
What is the SMILES notation for 2-[(5,6-dimethyl-1-benzofuran-2-carbonyl)amino]-2-methylbutanoic acid?
The canonical SMILES for 2-[(5,6-dimethyl-1-benzofuran-2-carbonyl)amino]-2-methylbutanoic acid is CCC(C)(NC(=O)c1cc2cc(C)c(C)cc2o1)C(=O)O.
What is the InChIKey of 2-[(5,6-dimethyl-1-benzofuran-2-carbonyl)amino]-2-methylbutanoic acid?
The InChIKey is WYEXQCVXSMIQBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19NO4/c1-5-16(4,15(19)20)17-14(18)13-8-11-6-9(2)10(3)7-12(11)21-13/h6-8H,5H2,1-4H3,(H,17,18)(H,19,20).
What are the key properties of 2-[(5,6-dimethyl-1-benzofuran-2-carbonyl)amino]-2-methylbutanoic acid?
2-[(5,6-dimethyl-1-benzofuran-2-carbonyl)amino]-2-methylbutanoic acid has a molecular weight of 289.33 g/mol, XLogP of 3.03, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5,6-dimethyl-1-benzofuran-2-carbonyl)amino]-2-methylbutanoic acid is sourced from PubChem (CID 119199838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).