3-(3,3-difluorocyclobutyl)-3-[2-[methyl(2,2,2-trifluoroethyl)amino]propanoylamino]propanoic acid

C13H19F5N2O3 — CID 167799559

IUPAC3-(3,3-difluorocyclobutyl)-3-[2-[methyl(2,2,2-trifluoroethyl)amino]propanoylamino]propanoic acid
SMILESCC(C(=O)NC(CC(=O)O)C1CC(F)(F)C1)N(C)CC(F)(F)F
InChIInChI=1S/C13H19F5N2O3/c1-7(20(2)6-13(16,17)18)11(23)19-9(3-10(21)22)8-4-12(14,15)5-8/h7-9H,3-6H2,1-2H3,(H,19,23)(H,21,22)
InChIKeyIXURXBMMEFJAEL-UHFFFAOYSA-N
MW346.30 g/mol
LogP1.87
Rot. Bonds7

About 3-(3,3-difluorocyclobutyl)-3-[2-[methyl(2,2,2-trifluoroethyl)amino]propanoylamino]propanoic acid

3-(3,3-difluorocyclobutyl)-3-[2-[methyl(2,2,2-trifluoroethyl)amino]propanoylamino]propanoic acid (PubChem CID 167799559) has the molecular formula C13H19F5N2O3 and a molecular weight of 346.30 g/mol. Its IUPAC name is 3-(3,3-difluorocyclobutyl)-3-[2-[methyl(2,2,2-trifluoroethyl)amino]propanoylamino]propanoic acid.

Molecular Properties

Compound Name3-(3,3-difluorocyclobutyl)-3-[2-[methyl(2,2,2-trifluoroethyl)amino]propanoylamino]propanoic acid
PubChem CID167799559
Molecular FormulaC13H19F5N2O3
Molecular Weight346.30 g/mol
Exact Mass346.13
IUPAC Name3-(3,3-difluorocyclobutyl)-3-[2-[methyl(2,2,2-trifluoroethyl)amino]propanoylamino]propanoic acid
SMILESCC(C(=O)NC(CC(=O)O)C1CC(F)(F)C1)N(C)CC(F)(F)F
InChIInChI=1S/C13H19F5N2O3/c1-7(20(2)6-13(16,17)18)11(23)19-9(3-10(21)22)8-4-12(14,15)5-8/h7-9H,3-6H2,1-2H3,(H,19,23)(H,21,22)
InChIKeyIXURXBMMEFJAEL-UHFFFAOYSA-N
XLogP1.87
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.30
LogP ≤ 51.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze 3-(3,3-difluorocyclobutyl)-3-[2-[methyl(2,2,2-trifluoroethyl)amino]propanoylamino]propanoic 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

4,4,4-trifluoro-3-[methyl(2,2,2-trifluoroethyl)amino]butanoic acid
CID 63067096
3-cyclopropyl-3-[[propyl(2,2,2-trifluoroethyl)carbamoyl]amino]propanoic acid
CID 82002685
(2S)-N-[(2S)-4-(4-hydroxyphenyl)butan-2-yl]-2-[methyl(2,2,2-trifluoroethyl)amino]propanamide
CID 99798085
3-[[methyl(2,2,2-trifluoroethyl)carbamoyl]amino]butanoic acid
CID 61206244
2-[(2-hydroxy-2-methylpropyl)-methylamino]-N-propan-2-ylpropanamide
CID 79390687
(2S)-2-[methyl(2,2,2-trifluoroethyl)amino]-N-[(3R)-oxan-3-yl]sulfonylpropanamide
CID 129432314
(2R)-N-(4-hydroxy-3,5-dimethylphenyl)-2-[methyl(2,2,2-trifluoroethyl)amino]propanamide
CID 129433824
3-[[2-(aminomethyl)-4,4-dimethylpentanoyl]amino]-3-cyclopropylpropanoic acid
CID 107472588
methyl (2S)-3-methyl-2-[methyl(2,2,2-trifluoroethyl)amino]butanoate
CID 163557686
2-[[1-oxo-1-(pentan-2-ylamino)propan-2-yl]-(2,2,2-trifluoroethyl)amino]acetic acid
CID 79265797
3-cyclopentyl-3-(propan-2-ylamino)propanoic acid
CID 83637719
2-[[(2R)-2-[methyl(2,2,2-trifluoroethyl)amino]propanoyl]amino]-1,3-thiazole-4-carboxamide
CID 99801151

Frequently Asked Questions

What is the IUPAC name of 3-(3,3-difluorocyclobutyl)-3-[2-[methyl(2,2,2-trifluoroethyl)amino]propanoylamino]propanoic acid?
The IUPAC name of 3-(3,3-difluorocyclobutyl)-3-[2-[methyl(2,2,2-trifluoroethyl)amino]propanoylamino]propanoic acid (CID 167799559) is 3-(3,3-difluorocyclobutyl)-3-[2-[methyl(2,2,2-trifluoroethyl)amino]propanoylamino]propanoic acid.
What is the SMILES notation for 3-(3,3-difluorocyclobutyl)-3-[2-[methyl(2,2,2-trifluoroethyl)amino]propanoylamino]propanoic acid?
The canonical SMILES for 3-(3,3-difluorocyclobutyl)-3-[2-[methyl(2,2,2-trifluoroethyl)amino]propanoylamino]propanoic acid is CC(C(=O)NC(CC(=O)O)C1CC(F)(F)C1)N(C)CC(F)(F)F.
What is the InChIKey of 3-(3,3-difluorocyclobutyl)-3-[2-[methyl(2,2,2-trifluoroethyl)amino]propanoylamino]propanoic acid?
The InChIKey is IXURXBMMEFJAEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19F5N2O3/c1-7(20(2)6-13(16,17)18)11(23)19-9(3-10(21)22)8-4-12(14,15)5-8/h7-9H,3-6H2,1-2H3,(H,19,23)(H,21,22).
What are the key properties of 3-(3,3-difluorocyclobutyl)-3-[2-[methyl(2,2,2-trifluoroethyl)amino]propanoylamino]propanoic acid?
3-(3,3-difluorocyclobutyl)-3-[2-[methyl(2,2,2-trifluoroethyl)amino]propanoylamino]propanoic acid has a molecular weight of 346.30 g/mol, XLogP of 1.87, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,3-difluorocyclobutyl)-3-[2-[methyl(2,2,2-trifluoroethyl)amino]propanoylamino]propanoic acid is sourced from PubChem (CID 167799559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).