4-[2-(2-methylbutanoylamino)ethyl]benzoic acid

C14H19NO3 — CID 43665707

IUPAC4-[2-(2-methylbutanoylamino)ethyl]benzoic acid
SMILESCCC(C)C(=O)NCCc1ccc(C(=O)O)cc1
InChIInChI=1S/C14H19NO3/c1-3-10(2)13(16)15-9-8-11-4-6-12(7-5-11)14(17)18/h4-7,10H,3,8-9H2,1-2H3,(H,15,16)(H,17,18)
InChIKeyWUMOCGBYLGIRCD-UHFFFAOYSA-N
MW249.31 g/mol
LogP2.09
Rot. Bonds6

About 4-[2-(2-methylbutanoylamino)ethyl]benzoic acid

4-[2-(2-methylbutanoylamino)ethyl]benzoic acid (PubChem CID 43665707) has the molecular formula C14H19NO3 and a molecular weight of 249.31 g/mol. Its IUPAC name is 4-[2-(2-methylbutanoylamino)ethyl]benzoic acid.

Molecular Properties

Compound Name4-[2-(2-methylbutanoylamino)ethyl]benzoic acid
PubChem CID43665707
Molecular FormulaC14H19NO3
Molecular Weight249.31 g/mol
Exact Mass249.14
IUPAC Name4-[2-(2-methylbutanoylamino)ethyl]benzoic acid
SMILESCCC(C)C(=O)NCCc1ccc(C(=O)O)cc1
InChIInChI=1S/C14H19NO3/c1-3-10(2)13(16)15-9-8-11-4-6-12(7-5-11)14(17)18/h4-7,10H,3,8-9H2,1-2H3,(H,15,16)(H,17,18)
InChIKeyWUMOCGBYLGIRCD-UHFFFAOYSA-N
XLogP2.09
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.31
LogP ≤ 52.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

4-[2-[[3-(ethylamino)-2-methylpropanoyl]amino]ethyl]benzoic acid
CID 62837304
4-[2-[[(2S)-2-amino-3-methylbutanoyl]amino]ethyl]benzoic acid
CID 61160853
N-[2-(4-aminophenyl)ethyl]-2-methylbutanamide;hydrochloride
CID 119547405
4-[2-[(3-ethyl-4-methylpentanoyl)amino]ethyl]benzoic acid
CID 119168661
2-methyl-N-[2-(4-phenoxyphenyl)ethyl]butanamide
CID 126657315
4-[2-(butanoylamino)ethyl]benzoic acid
CID 43665716
(2S)-N-[2-[4-(difluoromethoxy)phenyl]ethyl]-2-methylbutanamide
CID 94018114
4-[2-[3-(aminomethyl)pentanoylamino]ethyl]benzoic acid
CID 81087496
(2R)-2-methyl-N-(3-phenylpropyl)butanamide
CID 94018072
4-[2-[(2-propylsulfonylacetyl)amino]ethyl]benzoic acid
CID 119168684
N-[2-(4-ethylphenyl)ethyl]-2-methyl-3-(methylamino)propanamide
CID 119760944
4-[[[3-(ethylamino)-2-methylpropanoyl]amino]methyl]benzoic acid
CID 62838380

Frequently Asked Questions

What is the IUPAC name of 4-[2-(2-methylbutanoylamino)ethyl]benzoic acid?
The IUPAC name of 4-[2-(2-methylbutanoylamino)ethyl]benzoic acid (CID 43665707) is 4-[2-(2-methylbutanoylamino)ethyl]benzoic acid.
What is the SMILES notation for 4-[2-(2-methylbutanoylamino)ethyl]benzoic acid?
The canonical SMILES for 4-[2-(2-methylbutanoylamino)ethyl]benzoic acid is CCC(C)C(=O)NCCc1ccc(C(=O)O)cc1.
What is the InChIKey of 4-[2-(2-methylbutanoylamino)ethyl]benzoic acid?
The InChIKey is WUMOCGBYLGIRCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19NO3/c1-3-10(2)13(16)15-9-8-11-4-6-12(7-5-11)14(17)18/h4-7,10H,3,8-9H2,1-2H3,(H,15,16)(H,17,18).
What are the key properties of 4-[2-(2-methylbutanoylamino)ethyl]benzoic acid?
4-[2-(2-methylbutanoylamino)ethyl]benzoic acid has a molecular weight of 249.31 g/mol, XLogP of 2.09, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(2-methylbutanoylamino)ethyl]benzoic acid is sourced from PubChem (CID 43665707), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).