3-(2,2-dimethylbutanoylamino)-2-methylbenzoic acid

C14H19NO3 — CID 62947405

IUPAC3-(2,2-dimethylbutanoylamino)-2-methylbenzoic acid
SMILESCCC(C)(C)C(=O)Nc1cccc(C(=O)O)c1C
InChIInChI=1S/C14H19NO3/c1-5-14(3,4)13(18)15-11-8-6-7-10(9(11)2)12(16)17/h6-8H,5H2,1-4H3,(H,15,18)(H,16,17)
InChIKeyHVEVCERXYKDLBS-UHFFFAOYSA-N
MW249.31 g/mol
LogP3.07
Rot. Bonds4

About 3-(2,2-dimethylbutanoylamino)-2-methylbenzoic acid

3-(2,2-dimethylbutanoylamino)-2-methylbenzoic acid (PubChem CID 62947405) has the molecular formula C14H19NO3 and a molecular weight of 249.31 g/mol. Its IUPAC name is 3-(2,2-dimethylbutanoylamino)-2-methylbenzoic acid.

Molecular Properties

Compound Name3-(2,2-dimethylbutanoylamino)-2-methylbenzoic acid
PubChem CID62947405
Molecular FormulaC14H19NO3
Molecular Weight249.31 g/mol
Exact Mass249.14
IUPAC Name3-(2,2-dimethylbutanoylamino)-2-methylbenzoic acid
SMILESCCC(C)(C)C(=O)Nc1cccc(C(=O)O)c1C
InChIInChI=1S/C14H19NO3/c1-5-14(3,4)13(18)15-11-8-6-7-10(9(11)2)12(16)17/h6-8H,5H2,1-4H3,(H,15,18)(H,16,17)
InChIKeyHVEVCERXYKDLBS-UHFFFAOYSA-N
XLogP3.07
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.31
LogP ≤ 53.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

3-(3,3-dimethylbutanoylamino)-2-methylbenzoic acid
CID 55025823
2-(2,2-dimethylbutanoylamino)benzamide
CID 3914045
3-[(3-chloro-2,2-dimethylpropanoyl)amino]-2-methylbenzamide
CID 55246391
3-(2-bromobutanoylamino)-2-methylbenzoic acid
CID 62855570
3-[(2-carboxyacetyl)amino]-2-methylbenzoic acid
CID 62231492
3-(2-ethylbutanoylamino)-2-methylbenzoic acid
CID 6458658
3-[[2-ethyl-2-(hydroxymethyl)butyl]amino]-2-methylbenzoic acid
CID 81413532
2-methyl-3-[[2-[(2-methylpropan-2-yl)oxy]acetyl]amino]benzoic acid
CID 112602120
2,2-dimethyl-N-naphthalen-1-ylbutanamide
CID 59672446
3-[(2-bromoacetyl)amino]-2-methylbenzoic acid
CID 63679679
2-methyl-3-(3,4,4-trimethylpentanoylamino)benzoic acid
CID 63834812
3-(methoxycarbonylamino)-2-methylbenzoic acid
CID 62947415

Frequently Asked Questions

What is the IUPAC name of 3-(2,2-dimethylbutanoylamino)-2-methylbenzoic acid?
The IUPAC name of 3-(2,2-dimethylbutanoylamino)-2-methylbenzoic acid (CID 62947405) is 3-(2,2-dimethylbutanoylamino)-2-methylbenzoic acid.
What is the SMILES notation for 3-(2,2-dimethylbutanoylamino)-2-methylbenzoic acid?
The canonical SMILES for 3-(2,2-dimethylbutanoylamino)-2-methylbenzoic acid is CCC(C)(C)C(=O)Nc1cccc(C(=O)O)c1C.
What is the InChIKey of 3-(2,2-dimethylbutanoylamino)-2-methylbenzoic acid?
The InChIKey is HVEVCERXYKDLBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19NO3/c1-5-14(3,4)13(18)15-11-8-6-7-10(9(11)2)12(16)17/h6-8H,5H2,1-4H3,(H,15,18)(H,16,17).
What are the key properties of 3-(2,2-dimethylbutanoylamino)-2-methylbenzoic acid?
3-(2,2-dimethylbutanoylamino)-2-methylbenzoic acid has a molecular weight of 249.31 g/mol, XLogP of 3.07, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,2-dimethylbutanoylamino)-2-methylbenzoic acid is sourced from PubChem (CID 62947405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).