2-[3-(4-aminophenyl)propanoylamino]-2-ethylbutanoic acid

C15H22N2O3 — CID 115341581

IUPAC2-[3-(4-aminophenyl)propanoylamino]-2-ethylbutanoic acid
SMILESCCC(CC)(NC(=O)CCc1ccc(N)cc1)C(=O)O
InChIInChI=1S/C15H22N2O3/c1-3-15(4-2,14(19)20)17-13(18)10-7-11-5-8-12(16)9-6-11/h5-6,8-9H,3-4,7,10,16H2,1-2H3,(H,17,18)(H,19,20)
InChIKeyQVRYTIUKOWXKIP-UHFFFAOYSA-N
MW278.35 g/mol
LogP1.96
Rot. Bonds7

About 2-[3-(4-aminophenyl)propanoylamino]-2-ethylbutanoic acid

2-[3-(4-aminophenyl)propanoylamino]-2-ethylbutanoic acid (PubChem CID 115341581) has the molecular formula C15H22N2O3 and a molecular weight of 278.35 g/mol. Its IUPAC name is 2-[3-(4-aminophenyl)propanoylamino]-2-ethylbutanoic acid.

Molecular Properties

Compound Name2-[3-(4-aminophenyl)propanoylamino]-2-ethylbutanoic acid
PubChem CID115341581
Molecular FormulaC15H22N2O3
Molecular Weight278.35 g/mol
Exact Mass278.16
IUPAC Name2-[3-(4-aminophenyl)propanoylamino]-2-ethylbutanoic acid
SMILESCCC(CC)(NC(=O)CCc1ccc(N)cc1)C(=O)O
InChIInChI=1S/C15H22N2O3/c1-3-15(4-2,14(19)20)17-13(18)10-7-11-5-8-12(16)9-6-11/h5-6,8-9H,3-4,7,10,16H2,1-2H3,(H,17,18)(H,19,20)
InChIKeyQVRYTIUKOWXKIP-UHFFFAOYSA-N
XLogP1.96
TPSA92.42 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.35
LogP ≤ 51.96
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_no_alk(40)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

Analyze 2-[3-(4-aminophenyl)propanoylamino]-2-ethylbutanoic acid with MolForge

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

Launch Full Analysis

Related Compounds

(2S)-2-[(4-hydroxyphenyl)methyl]-2-(3-phenylpropanoylamino)butanoic acid
CID 68843476
2-[3-(4-aminophenyl)propanoylamino]-3,3,3-trifluoro-2-methylpropanoic acid
CID 115341579
2-[(4-aminobenzoyl)amino]-2-ethylbutanoic acid
CID 142416078
2-ethyl-2-[3-(furan-2-yl)propanoylamino]butanoic acid
CID 79807068
3-(4-aminophenyl)-N-pentan-2-ylpropanamide
CID 43309033
N-[4-[3-(4-aminophenyl)propanoylamino]phenyl]butanamide
CID 54795313
N-[3-(aminomethyl)pentan-3-yl]-3-(4-propan-2-ylphenyl)propanamide;hydrochloride
CID 119571934
3-[3-(4-aminophenyl)propanoylamino]propanoic acid
CID 113290550
N-[2-(4-aminophenyl)ethyl]-3-phenylpropanamide
CID 39367183
3-(4-aminophenyl)-N-(3-hydroxy-2,2-dimethylpropyl)propanamide
CID 115357817
1-(4-aminophenyl)hexan-3-one
CID 116605405
2-[(4-ethoxy-4-oxobutanoyl)amino]-2-ethylbutanoic acid
CID 79806465

Frequently Asked Questions

What is the IUPAC name of 2-[3-(4-aminophenyl)propanoylamino]-2-ethylbutanoic acid?
The IUPAC name of 2-[3-(4-aminophenyl)propanoylamino]-2-ethylbutanoic acid (CID 115341581) is 2-[3-(4-aminophenyl)propanoylamino]-2-ethylbutanoic acid.
What is the SMILES notation for 2-[3-(4-aminophenyl)propanoylamino]-2-ethylbutanoic acid?
The canonical SMILES for 2-[3-(4-aminophenyl)propanoylamino]-2-ethylbutanoic acid is CCC(CC)(NC(=O)CCc1ccc(N)cc1)C(=O)O.
What is the InChIKey of 2-[3-(4-aminophenyl)propanoylamino]-2-ethylbutanoic acid?
The InChIKey is QVRYTIUKOWXKIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22N2O3/c1-3-15(4-2,14(19)20)17-13(18)10-7-11-5-8-12(16)9-6-11/h5-6,8-9H,3-4,7,10,16H2,1-2H3,(H,17,18)(H,19,20).
What are the key properties of 2-[3-(4-aminophenyl)propanoylamino]-2-ethylbutanoic acid?
2-[3-(4-aminophenyl)propanoylamino]-2-ethylbutanoic acid has a molecular weight of 278.35 g/mol, XLogP of 1.96, 7 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(4-aminophenyl)propanoylamino]-2-ethylbutanoic acid is sourced from PubChem (CID 115341581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).