2-[(4-ethylbenzoyl)amino]-3-methylbutanoic acid

C14H19NO3 — CID 2912948

IUPAC2-[(4-ethylbenzoyl)amino]-3-methylbutanoic acid
SMILESCCc1ccc(C(=O)NC(C(=O)O)C(C)C)cc1
InChIInChI=1S/C14H19NO3/c1-4-10-5-7-11(8-6-10)13(16)15-12(9(2)3)14(17)18/h5-9,12H,4H2,1-3H3,(H,15,16)(H,17,18)
InChIKeyOPPMQFXQMJPMMZ-UHFFFAOYSA-N
MW249.31 g/mol
LogP2.09
Rot. Bonds5

About 2-[(4-ethylbenzoyl)amino]-3-methylbutanoic acid

2-[(4-ethylbenzoyl)amino]-3-methylbutanoic acid (PubChem CID 2912948) has the molecular formula C14H19NO3 and a molecular weight of 249.31 g/mol. Its IUPAC name is 2-[(4-ethylbenzoyl)amino]-3-methylbutanoic acid.

Molecular Properties

Compound Name2-[(4-ethylbenzoyl)amino]-3-methylbutanoic acid
PubChem CID2912948
Molecular FormulaC14H19NO3
Molecular Weight249.31 g/mol
Exact Mass249.14
IUPAC Name2-[(4-ethylbenzoyl)amino]-3-methylbutanoic acid
SMILESCCc1ccc(C(=O)NC(C(=O)O)C(C)C)cc1
InChIInChI=1S/C14H19NO3/c1-4-10-5-7-11(8-6-10)13(16)15-12(9(2)3)14(17)18/h5-9,12H,4H2,1-3H3,(H,15,16)(H,17,18)
InChIKeyOPPMQFXQMJPMMZ-UHFFFAOYSA-N
XLogP2.09
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 ≤ 52.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Analyze 2-[(4-ethylbenzoyl)amino]-3-methylbutanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[(4-ethylbenzoyl)amino]-3-methylbutanoic acid?
The IUPAC name of 2-[(4-ethylbenzoyl)amino]-3-methylbutanoic acid (CID 2912948) is 2-[(4-ethylbenzoyl)amino]-3-methylbutanoic acid.
What is the SMILES notation for 2-[(4-ethylbenzoyl)amino]-3-methylbutanoic acid?
The canonical SMILES for 2-[(4-ethylbenzoyl)amino]-3-methylbutanoic acid is CCc1ccc(C(=O)NC(C(=O)O)C(C)C)cc1.
What is the InChIKey of 2-[(4-ethylbenzoyl)amino]-3-methylbutanoic acid?
The InChIKey is OPPMQFXQMJPMMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19NO3/c1-4-10-5-7-11(8-6-10)13(16)15-12(9(2)3)14(17)18/h5-9,12H,4H2,1-3H3,(H,15,16)(H,17,18).
What are the key properties of 2-[(4-ethylbenzoyl)amino]-3-methylbutanoic acid?
2-[(4-ethylbenzoyl)amino]-3-methylbutanoic acid has a molecular weight of 249.31 g/mol, XLogP of 2.09, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-ethylbenzoyl)amino]-3-methylbutanoic acid is sourced from PubChem (CID 2912948), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).