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

C14H19NO3 — CID 55025823

IUPAC3-(3,3-dimethylbutanoylamino)-2-methylbenzoic acid
SMILESCc1c(NC(=O)CC(C)(C)C)cccc1C(=O)O
InChIInChI=1S/C14H19NO3/c1-9-10(13(17)18)6-5-7-11(9)15-12(16)8-14(2,3)4/h5-7H,8H2,1-4H3,(H,15,16)(H,17,18)
InChIKeyUIWAXFPAHSDWCX-UHFFFAOYSA-N
MW249.31 g/mol
LogP3.07
Rot. Bonds3

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

3-(3,3-dimethylbutanoylamino)-2-methylbenzoic acid (PubChem CID 55025823) has the molecular formula C14H19NO3 and a molecular weight of 249.31 g/mol. Its IUPAC name is 3-(3,3-dimethylbutanoylamino)-2-methylbenzoic acid.

Molecular Properties

Compound Name3-(3,3-dimethylbutanoylamino)-2-methylbenzoic acid
PubChem CID55025823
Molecular FormulaC14H19NO3
Molecular Weight249.31 g/mol
Exact Mass249.14
IUPAC Name3-(3,3-dimethylbutanoylamino)-2-methylbenzoic acid
SMILESCc1c(NC(=O)CC(C)(C)C)cccc1C(=O)O
InChIInChI=1S/C14H19NO3/c1-9-10(13(17)18)6-5-7-11(9)15-12(16)8-14(2,3)4/h5-7H,8H2,1-4H3,(H,15,16)(H,17,18)
InChIKeyUIWAXFPAHSDWCX-UHFFFAOYSA-N
XLogP3.07
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
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-[(2-carboxyacetyl)amino]-2-methylbenzoic acid
CID 62231492
3-[(2-bromoacetyl)amino]-2-methylbenzoic acid
CID 63679679
2-methyl-3-[[2-[(2-methylpropan-2-yl)oxy]acetyl]amino]benzoic acid
CID 112602120
2-methyl-3-(3,4,4-trimethylpentanoylamino)benzoic acid
CID 63834812
3-(2,2-dimethylbutanoylamino)-2-methylbenzoic acid
CID 62947405
2-methyl-3-[[2-(propan-2-ylamino)acetyl]amino]benzoic acid
CID 60842887
3-[[2-(carboxymethoxy)acetyl]amino]-2-methylbenzoic acid
CID 61327665
3-[[2-(4-chlorophenyl)acetyl]amino]-2-methylbenzoic acid
CID 974933
3-(methoxycarbonylamino)-2-methylbenzoic acid
CID 62947415
3-[[(2S)-2-amino-3,3-dimethylbutanoyl]amino]-2-methylbenzoic acid
CID 61153924
3,3-dimethyl-N-(2-methyl-3-morpholin-4-ylphenyl)butanamide
CID 24785267
3-(2-ethylbutanoylamino)-2-methylbenzoic acid
CID 6458658

Frequently Asked Questions

What is the IUPAC name of 3-(3,3-dimethylbutanoylamino)-2-methylbenzoic acid?
The IUPAC name of 3-(3,3-dimethylbutanoylamino)-2-methylbenzoic acid (CID 55025823) is 3-(3,3-dimethylbutanoylamino)-2-methylbenzoic acid.
What is the SMILES notation for 3-(3,3-dimethylbutanoylamino)-2-methylbenzoic acid?
The canonical SMILES for 3-(3,3-dimethylbutanoylamino)-2-methylbenzoic acid is Cc1c(NC(=O)CC(C)(C)C)cccc1C(=O)O.
What is the InChIKey of 3-(3,3-dimethylbutanoylamino)-2-methylbenzoic acid?
The InChIKey is UIWAXFPAHSDWCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19NO3/c1-9-10(13(17)18)6-5-7-11(9)15-12(16)8-14(2,3)4/h5-7H,8H2,1-4H3,(H,15,16)(H,17,18).
What are the key properties of 3-(3,3-dimethylbutanoylamino)-2-methylbenzoic acid?
3-(3,3-dimethylbutanoylamino)-2-methylbenzoic acid has a molecular weight of 249.31 g/mol, XLogP of 3.07, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,3-dimethylbutanoylamino)-2-methylbenzoic acid is sourced from PubChem (CID 55025823), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).