2-[2,2-dimethylbutanoyl(methyl)amino]benzoic acid

C14H19NO3 — CID 55102859

IUPAC2-[2,2-dimethylbutanoyl(methyl)amino]benzoic acid
SMILESCCC(C)(C)C(=O)N(C)c1ccccc1C(=O)O
InChIInChI=1S/C14H19NO3/c1-5-14(2,3)13(18)15(4)11-9-7-6-8-10(11)12(16)17/h6-9H,5H2,1-4H3,(H,16,17)
InChIKeyUJMSYJOURKPMRU-UHFFFAOYSA-N
MW249.31 g/mol
LogP2.78
Rot. Bonds4

About 2-[2,2-dimethylbutanoyl(methyl)amino]benzoic acid

2-[2,2-dimethylbutanoyl(methyl)amino]benzoic acid (PubChem CID 55102859) has the molecular formula C14H19NO3 and a molecular weight of 249.31 g/mol. Its IUPAC name is 2-[2,2-dimethylbutanoyl(methyl)amino]benzoic acid.

Molecular Properties

Compound Name2-[2,2-dimethylbutanoyl(methyl)amino]benzoic acid
PubChem CID55102859
Molecular FormulaC14H19NO3
Molecular Weight249.31 g/mol
Exact Mass249.14
IUPAC Name2-[2,2-dimethylbutanoyl(methyl)amino]benzoic acid
SMILESCCC(C)(C)C(=O)N(C)c1ccccc1C(=O)O
InChIInChI=1S/C14H19NO3/c1-5-14(2,3)13(18)15(4)11-9-7-6-8-10(11)12(16)17/h6-9H,5H2,1-4H3,(H,16,17)
InChIKeyUJMSYJOURKPMRU-UHFFFAOYSA-N
XLogP2.78
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.31
LogP ≤ 52.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

2-[carboxy(methyl)amino]benzoic acid
CID 54515351
2-[(3-amino-3-methylbutanoyl)-methylamino]benzoic acid
CID 64677769
2-[(2-amino-2-cyclopropylpropanoyl)-methylamino]benzoic acid
CID 61158423
2-[methyl-[methyl(pentan-3-yl)carbamoyl]amino]benzoic acid
CID 61201956
2-[methyl(2-methylpropanoyl)amino]benzoic acid
CID 16770720
2-[methyl-[methyl(2-methylprop-2-enyl)carbamoyl]amino]benzoic acid
CID 113498695
2-[(2,2-difluoroacetyl)-methylamino]benzoic acid
CID 103513102
2-[[2-(2-hydroxyphenyl)acetyl]-methylamino]benzoic acid
CID 80743167
2-[methyl-(2-propoxyacetyl)amino]benzoic acid
CID 113287953
2-[methyl(2,2,2-trifluoroethoxycarbonyl)amino]benzoic acid
CID 61170982
2-(dimethylamino)benzoic acid;ethene
CID 157119009
2-[(2-aminobenzoyl)-methylamino]benzoic acid
CID 12819851

Frequently Asked Questions

What is the IUPAC name of 2-[2,2-dimethylbutanoyl(methyl)amino]benzoic acid?
The IUPAC name of 2-[2,2-dimethylbutanoyl(methyl)amino]benzoic acid (CID 55102859) is 2-[2,2-dimethylbutanoyl(methyl)amino]benzoic acid.
What is the SMILES notation for 2-[2,2-dimethylbutanoyl(methyl)amino]benzoic acid?
The canonical SMILES for 2-[2,2-dimethylbutanoyl(methyl)amino]benzoic acid is CCC(C)(C)C(=O)N(C)c1ccccc1C(=O)O.
What is the InChIKey of 2-[2,2-dimethylbutanoyl(methyl)amino]benzoic acid?
The InChIKey is UJMSYJOURKPMRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19NO3/c1-5-14(2,3)13(18)15(4)11-9-7-6-8-10(11)12(16)17/h6-9H,5H2,1-4H3,(H,16,17).
What are the key properties of 2-[2,2-dimethylbutanoyl(methyl)amino]benzoic acid?
2-[2,2-dimethylbutanoyl(methyl)amino]benzoic acid has a molecular weight of 249.31 g/mol, XLogP of 2.78, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2,2-dimethylbutanoyl(methyl)amino]benzoic acid is sourced from PubChem (CID 55102859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).