3,3,3-trifluoro-2-methyl-2-[3-[(2-methylcyclopropanecarbonyl)amino]propanoylamino]propanoic acid

C12H17F3N2O4 — CID 79788573

IUPAC3,3,3-trifluoro-2-methyl-2-[3-[(2-methylcyclopropanecarbonyl)amino]propanoylamino]propanoic acid
SMILESCC1CC1C(=O)NCCC(=O)NC(C)(C(=O)O)C(F)(F)F
InChIInChI=1S/C12H17F3N2O4/c1-6-5-7(6)9(19)16-4-3-8(18)17-11(2,10(20)21)12(13,14)15/h6-7H,3-5H2,1-2H3,(H,16,19)(H,17,18)(H,20,21)
InChIKeyUNVWWICZBBBKFC-UHFFFAOYSA-N
MW310.27 g/mol
LogP0.67
Rot. Bonds6

About 3,3,3-trifluoro-2-methyl-2-[3-[(2-methylcyclopropanecarbonyl)amino]propanoylamino]propanoic acid

3,3,3-trifluoro-2-methyl-2-[3-[(2-methylcyclopropanecarbonyl)amino]propanoylamino]propanoic acid (PubChem CID 79788573) has the molecular formula C12H17F3N2O4 and a molecular weight of 310.27 g/mol. Its IUPAC name is 3,3,3-trifluoro-2-methyl-2-[3-[(2-methylcyclopropanecarbonyl)amino]propanoylamino]propanoic acid.

Molecular Properties

Compound Name3,3,3-trifluoro-2-methyl-2-[3-[(2-methylcyclopropanecarbonyl)amino]propanoylamino]propanoic acid
PubChem CID79788573
Molecular FormulaC12H17F3N2O4
Molecular Weight310.27 g/mol
Exact Mass310.11
IUPAC Name3,3,3-trifluoro-2-methyl-2-[3-[(2-methylcyclopropanecarbonyl)amino]propanoylamino]propanoic acid
SMILESCC1CC1C(=O)NCCC(=O)NC(C)(C(=O)O)C(F)(F)F
InChIInChI=1S/C12H17F3N2O4/c1-6-5-7(6)9(19)16-4-3-8(18)17-11(2,10(20)21)12(13,14)15/h6-7H,3-5H2,1-2H3,(H,16,19)(H,17,18)(H,20,21)
InChIKeyUNVWWICZBBBKFC-UHFFFAOYSA-N
XLogP0.67
TPSA95.50 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.27
LogP ≤ 50.67
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Analyze 3,3,3-trifluoro-2-methyl-2-[3-[(2-methylcyclopropanecarbonyl)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

Frequently Asked Questions

What is the IUPAC name of 3,3,3-trifluoro-2-methyl-2-[3-[(2-methylcyclopropanecarbonyl)amino]propanoylamino]propanoic acid?
The IUPAC name of 3,3,3-trifluoro-2-methyl-2-[3-[(2-methylcyclopropanecarbonyl)amino]propanoylamino]propanoic acid (CID 79788573) is 3,3,3-trifluoro-2-methyl-2-[3-[(2-methylcyclopropanecarbonyl)amino]propanoylamino]propanoic acid.
What is the SMILES notation for 3,3,3-trifluoro-2-methyl-2-[3-[(2-methylcyclopropanecarbonyl)amino]propanoylamino]propanoic acid?
The canonical SMILES for 3,3,3-trifluoro-2-methyl-2-[3-[(2-methylcyclopropanecarbonyl)amino]propanoylamino]propanoic acid is CC1CC1C(=O)NCCC(=O)NC(C)(C(=O)O)C(F)(F)F.
What is the InChIKey of 3,3,3-trifluoro-2-methyl-2-[3-[(2-methylcyclopropanecarbonyl)amino]propanoylamino]propanoic acid?
The InChIKey is UNVWWICZBBBKFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17F3N2O4/c1-6-5-7(6)9(19)16-4-3-8(18)17-11(2,10(20)21)12(13,14)15/h6-7H,3-5H2,1-2H3,(H,16,19)(H,17,18)(H,20,21).
What are the key properties of 3,3,3-trifluoro-2-methyl-2-[3-[(2-methylcyclopropanecarbonyl)amino]propanoylamino]propanoic acid?
3,3,3-trifluoro-2-methyl-2-[3-[(2-methylcyclopropanecarbonyl)amino]propanoylamino]propanoic acid has a molecular weight of 310.27 g/mol, XLogP of 0.67, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3,3-trifluoro-2-methyl-2-[3-[(2-methylcyclopropanecarbonyl)amino]propanoylamino]propanoic acid is sourced from PubChem (CID 79788573), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).