2-[3-(4-aminophenyl)propanoylamino]-3,3,3-trifluoro-2-methylpropanoic acid

C13H15F3N2O3 — CID 115341579

IUPAC2-[3-(4-aminophenyl)propanoylamino]-3,3,3-trifluoro-2-methylpropanoic acid
SMILESCC(NC(=O)CCc1ccc(N)cc1)(C(=O)O)C(F)(F)F
InChIInChI=1S/C13H15F3N2O3/c1-12(11(20)21,13(14,15)16)18-10(19)7-4-8-2-5-9(17)6-3-8/h2-3,5-6H,4,7,17H2,1H3,(H,18,19)(H,20,21)
InChIKeyNJHOOCYWOZJFGZ-UHFFFAOYSA-N
MW304.27 g/mol
LogP1.72
Rot. Bonds5

About 2-[3-(4-aminophenyl)propanoylamino]-3,3,3-trifluoro-2-methylpropanoic acid

2-[3-(4-aminophenyl)propanoylamino]-3,3,3-trifluoro-2-methylpropanoic acid (PubChem CID 115341579) has the molecular formula C13H15F3N2O3 and a molecular weight of 304.27 g/mol. Its IUPAC name is 2-[3-(4-aminophenyl)propanoylamino]-3,3,3-trifluoro-2-methylpropanoic acid.

Molecular Properties

Compound Name2-[3-(4-aminophenyl)propanoylamino]-3,3,3-trifluoro-2-methylpropanoic acid
PubChem CID115341579
Molecular FormulaC13H15F3N2O3
Molecular Weight304.27 g/mol
Exact Mass304.10
IUPAC Name2-[3-(4-aminophenyl)propanoylamino]-3,3,3-trifluoro-2-methylpropanoic acid
SMILESCC(NC(=O)CCc1ccc(N)cc1)(C(=O)O)C(F)(F)F
InChIInChI=1S/C13H15F3N2O3/c1-12(11(20)21,13(14,15)16)18-10(19)7-4-8-2-5-9(17)6-3-8/h2-3,5-6H,4,7,17H2,1H3,(H,18,19)(H,20,21)
InChIKeyNJHOOCYWOZJFGZ-UHFFFAOYSA-N
XLogP1.72
TPSA92.42 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.27
LogP ≤ 51.72
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'}

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Related Compounds

2-[3-(4-aminophenyl)propanoylamino]-2-ethylbutanoic acid
CID 115341581
3-(4-aminophenyl)-N-(3,3,3-trifluoropropyl)propanamide
CID 63228293
3-(4-aminophenyl)-N-(3-hydroxy-2,2-dimethylpropyl)propanamide
CID 115357817
3-[3-(4-aminophenyl)propanoylamino]propanoic acid
CID 113290550
2-methyl-2-[3-[4-(trifluoromethoxy)phenyl]propanoylamino]pentanoic acid
CID 119192267
3,3,3-trifluoro-2-methyl-2-[[2-(2-methylphenyl)acetyl]amino]propanoic acid
CID 79796402
3-(4-aminophenyl)-N-[2-(dimethylamino)ethyl]propanamide
CID 28712797
2-[(4-amino-2-fluorobenzoyl)amino]-3,3,3-trifluoro-2-methylpropanoic acid
CID 103871135
3,3,3-trifluoro-2-methyl-2-[3-(2-oxo-1-pyridinyl)propanoylamino]propanoic acid
CID 79791861
N-[2-(4-aminophenyl)ethyl]-3-phenylpropanamide
CID 39367183
N-(4-hydroxy-2-methylbutan-2-yl)-3-phenylpropanamide
CID 115870187
N-[4-[3-(4-aminophenyl)propanoylamino]phenyl]butanamide
CID 54795313

Frequently Asked Questions

What is the IUPAC name of 2-[3-(4-aminophenyl)propanoylamino]-3,3,3-trifluoro-2-methylpropanoic acid?
The IUPAC name of 2-[3-(4-aminophenyl)propanoylamino]-3,3,3-trifluoro-2-methylpropanoic acid (CID 115341579) is 2-[3-(4-aminophenyl)propanoylamino]-3,3,3-trifluoro-2-methylpropanoic acid.
What is the SMILES notation for 2-[3-(4-aminophenyl)propanoylamino]-3,3,3-trifluoro-2-methylpropanoic acid?
The canonical SMILES for 2-[3-(4-aminophenyl)propanoylamino]-3,3,3-trifluoro-2-methylpropanoic acid is CC(NC(=O)CCc1ccc(N)cc1)(C(=O)O)C(F)(F)F.
What is the InChIKey of 2-[3-(4-aminophenyl)propanoylamino]-3,3,3-trifluoro-2-methylpropanoic acid?
The InChIKey is NJHOOCYWOZJFGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15F3N2O3/c1-12(11(20)21,13(14,15)16)18-10(19)7-4-8-2-5-9(17)6-3-8/h2-3,5-6H,4,7,17H2,1H3,(H,18,19)(H,20,21).
What are the key properties of 2-[3-(4-aminophenyl)propanoylamino]-3,3,3-trifluoro-2-methylpropanoic acid?
2-[3-(4-aminophenyl)propanoylamino]-3,3,3-trifluoro-2-methylpropanoic acid has a molecular weight of 304.27 g/mol, XLogP of 1.72, 5 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]-3,3,3-trifluoro-2-methylpropanoic acid is sourced from PubChem (CID 115341579), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).