5-ethyl-2-(3-methylbutanoylamino)benzoic acid

C14H19NO3 — CID 110465723

IUPAC5-ethyl-2-(3-methylbutanoylamino)benzoic acid
SMILESCCc1ccc(NC(=O)CC(C)C)c(C(=O)O)c1
InChIInChI=1S/C14H19NO3/c1-4-10-5-6-12(11(8-10)14(17)18)15-13(16)7-9(2)3/h5-6,8-9H,4,7H2,1-3H3,(H,15,16)(H,17,18)
InChIKeyYYKVKMYGLXCBCV-UHFFFAOYSA-N
MW249.31 g/mol
LogP2.93
Rot. Bonds5

About 5-ethyl-2-(3-methylbutanoylamino)benzoic acid

5-ethyl-2-(3-methylbutanoylamino)benzoic acid (PubChem CID 110465723) has the molecular formula C14H19NO3 and a molecular weight of 249.31 g/mol. Its IUPAC name is 5-ethyl-2-(3-methylbutanoylamino)benzoic acid.

Molecular Properties

Compound Name5-ethyl-2-(3-methylbutanoylamino)benzoic acid
PubChem CID110465723
Molecular FormulaC14H19NO3
Molecular Weight249.31 g/mol
Exact Mass249.14
IUPAC Name5-ethyl-2-(3-methylbutanoylamino)benzoic acid
SMILESCCc1ccc(NC(=O)CC(C)C)c(C(=O)O)c1
InChIInChI=1S/C14H19NO3/c1-4-10-5-6-12(11(8-10)14(17)18)15-13(16)7-9(2)3/h5-6,8-9H,4,7H2,1-3H3,(H,15,16)(H,17,18)
InChIKeyYYKVKMYGLXCBCV-UHFFFAOYSA-N
XLogP2.93
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 ≤ 52.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

2-(3-chloropropanoylamino)-5-ethylbenzoic acid
CID 110465745
5-ethyl-2-(3-methoxypropanoylamino)benzoic acid
CID 110480431
2-(3-methylbutanoylamino)-5-(trifluoromethyl)benzoic acid
CID 66269531
2-(3-methylbutanoylamino)-5-(4-methylpiperazin-1-yl)benzoic acid
CID 50782545
2-[(2-ethoxy-2-oxoacetyl)amino]-5-ethylbenzoic acid
CID 110465813
3,4-bis(3-methylbutanoylamino)benzoic acid
CID 5099816
4-tert-butyl-2-(3-methylbutanoylamino)benzoic acid
CID 59808561
5-hydroxy-2-(4-methylpentanoylamino)benzoic acid
CID 61406249
5-ethyl-2-(1H-pyrrole-2-carbonylamino)benzoic acid
CID 110461098
3-amino-N-(2,5-diethylphenyl)butanamide
CID 119817500
5-ethyl-2-(1,3-thiazole-4-carbonylamino)benzoic acid
CID 110462206
2-(3-methylbutanoylamino)-5-[(3S)-3-methylpiperidin-1-yl]benzoic acid
CID 95054173

Frequently Asked Questions

What is the IUPAC name of 5-ethyl-2-(3-methylbutanoylamino)benzoic acid?
The IUPAC name of 5-ethyl-2-(3-methylbutanoylamino)benzoic acid (CID 110465723) is 5-ethyl-2-(3-methylbutanoylamino)benzoic acid.
What is the SMILES notation for 5-ethyl-2-(3-methylbutanoylamino)benzoic acid?
The canonical SMILES for 5-ethyl-2-(3-methylbutanoylamino)benzoic acid is CCc1ccc(NC(=O)CC(C)C)c(C(=O)O)c1.
What is the InChIKey of 5-ethyl-2-(3-methylbutanoylamino)benzoic acid?
The InChIKey is YYKVKMYGLXCBCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19NO3/c1-4-10-5-6-12(11(8-10)14(17)18)15-13(16)7-9(2)3/h5-6,8-9H,4,7H2,1-3H3,(H,15,16)(H,17,18).
What are the key properties of 5-ethyl-2-(3-methylbutanoylamino)benzoic acid?
5-ethyl-2-(3-methylbutanoylamino)benzoic acid has a molecular weight of 249.31 g/mol, XLogP of 2.93, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-ethyl-2-(3-methylbutanoylamino)benzoic acid is sourced from PubChem (CID 110465723), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).