3-(2-ethylbutanoylamino)-2-methylbenzoic acid

C14H19NO3 — CID 6458658

IUPAC3-(2-ethylbutanoylamino)-2-methylbenzoic acid
SMILESCCC(CC)C(=O)Nc1cccc(C(=O)O)c1C
InChIInChI=1S/C14H19NO3/c1-4-10(5-2)13(16)15-12-8-6-7-11(9(12)3)14(17)18/h6-8,10H,4-5H2,1-3H3,(H,15,16)(H,17,18)
InChIKeyWALFTDUXXOUBEU-UHFFFAOYSA-N
MW249.31 g/mol
LogP3.07
Rot. Bonds5

About 3-(2-ethylbutanoylamino)-2-methylbenzoic acid

3-(2-ethylbutanoylamino)-2-methylbenzoic acid (PubChem CID 6458658) has the molecular formula C14H19NO3 and a molecular weight of 249.31 g/mol. Its IUPAC name is 3-(2-ethylbutanoylamino)-2-methylbenzoic acid.

Molecular Properties

Compound Name3-(2-ethylbutanoylamino)-2-methylbenzoic acid
PubChem CID6458658
Molecular FormulaC14H19NO3
Molecular Weight249.31 g/mol
Exact Mass249.14
IUPAC Name3-(2-ethylbutanoylamino)-2-methylbenzoic acid
SMILESCCC(CC)C(=O)Nc1cccc(C(=O)O)c1C
InChIInChI=1S/C14H19NO3/c1-4-10(5-2)13(16)15-12-8-6-7-11(9(12)3)14(17)18/h6-8,10H,4-5H2,1-3H3,(H,15,16)(H,17,18)
InChIKeyWALFTDUXXOUBEU-UHFFFAOYSA-N
XLogP3.07
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
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-bromobutanoylamino)-2-methylbenzoic acid
CID 62855570
3-(2-carboxypropanoylamino)-2-methylbenzoic acid
CID 114898046
3-[(2-benzyl-3-sulfanylpropanoyl)amino]-2-methylbenzoic acid
CID 15670155
3-[(2-bromo-3-methylbutanoyl)amino]-2-methylbenzoic acid
CID 43695905
3-[[(2S)-2-amino-3,3-dimethylbutanoyl]amino]-2-methylbenzoic acid
CID 61153924
3-[(2-carboxyacetyl)amino]-2-methylbenzoic acid
CID 62231492
2-[5-[2-(2-ethylbutanoylamino)phenyl]pentyl]benzoic acid
CID 68688439
3-(2,2-difluoroethylcarbamoylamino)-2-methylbenzoic acid
CID 115408111
3-[2-(carbamoylamino)propanoylamino]-2-methylbenzoic acid
CID 62948566
3-(hexan-2-ylcarbamoylamino)-2-methylbenzoic acid
CID 62947766
3-[(2-bromoacetyl)amino]-2-methylbenzoic acid
CID 63679679
2-(2-ethylbutanoylamino)benzamide
CID 1214109

Frequently Asked Questions

What is the IUPAC name of 3-(2-ethylbutanoylamino)-2-methylbenzoic acid?
The IUPAC name of 3-(2-ethylbutanoylamino)-2-methylbenzoic acid (CID 6458658) is 3-(2-ethylbutanoylamino)-2-methylbenzoic acid.
What is the SMILES notation for 3-(2-ethylbutanoylamino)-2-methylbenzoic acid?
The canonical SMILES for 3-(2-ethylbutanoylamino)-2-methylbenzoic acid is CCC(CC)C(=O)Nc1cccc(C(=O)O)c1C.
What is the InChIKey of 3-(2-ethylbutanoylamino)-2-methylbenzoic acid?
The InChIKey is WALFTDUXXOUBEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19NO3/c1-4-10(5-2)13(16)15-12-8-6-7-11(9(12)3)14(17)18/h6-8,10H,4-5H2,1-3H3,(H,15,16)(H,17,18).
What are the key properties of 3-(2-ethylbutanoylamino)-2-methylbenzoic acid?
3-(2-ethylbutanoylamino)-2-methylbenzoic acid has a molecular weight of 249.31 g/mol, XLogP of 3.07, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-ethylbutanoylamino)-2-methylbenzoic acid is sourced from PubChem (CID 6458658), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).