3-[[2-methyl-2-[4-(trifluoromethyl)phenyl]propyl]carbamoylamino]propanoic acid

C15H19F3N2O3 — CID 122011306

IUPAC3-[[2-methyl-2-[4-(trifluoromethyl)phenyl]propyl]carbamoylamino]propanoic acid
SMILESCC(C)(CNC(=O)NCCC(=O)O)c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C15H19F3N2O3/c1-14(2,9-20-13(23)19-8-7-12(21)22)10-3-5-11(6-4-10)15(16,17)18/h3-6H,7-9H2,1-2H3,(H,21,22)(H2,19,20,23)
InChIKeyHQTFHUOWQWDZNI-UHFFFAOYSA-N
MW332.32 g/mol
LogP2.76
Rot. Bonds6

About 3-[[2-methyl-2-[4-(trifluoromethyl)phenyl]propyl]carbamoylamino]propanoic acid

3-[[2-methyl-2-[4-(trifluoromethyl)phenyl]propyl]carbamoylamino]propanoic acid (PubChem CID 122011306) has the molecular formula C15H19F3N2O3 and a molecular weight of 332.32 g/mol. Its IUPAC name is 3-[[2-methyl-2-[4-(trifluoromethyl)phenyl]propyl]carbamoylamino]propanoic acid.

Molecular Properties

Compound Name3-[[2-methyl-2-[4-(trifluoromethyl)phenyl]propyl]carbamoylamino]propanoic acid
PubChem CID122011306
Molecular FormulaC15H19F3N2O3
Molecular Weight332.32 g/mol
Exact Mass332.13
IUPAC Name3-[[2-methyl-2-[4-(trifluoromethyl)phenyl]propyl]carbamoylamino]propanoic acid
SMILESCC(C)(CNC(=O)NCCC(=O)O)c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C15H19F3N2O3/c1-14(2,9-20-13(23)19-8-7-12(21)22)10-3-5-11(6-4-10)15(16,17)18/h3-6H,7-9H2,1-2H3,(H,21,22)(H2,19,20,23)
InChIKeyHQTFHUOWQWDZNI-UHFFFAOYSA-N
XLogP2.76
TPSA78.43 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.32
LogP ≤ 52.76
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

Analyze 3-[[2-methyl-2-[4-(trifluoromethyl)phenyl]propyl]carbamoylamino]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

3-[[2-(4-fluorophenyl)-2-methylpropyl]carbamoylamino]propanoic acid
CID 122000714
3-[[2-methyl-2-[3-(trifluoromethyl)phenyl]propyl]carbamoylamino]propanoic acid
CID 122000298
3-[methyl-[[2-methyl-2-[4-(trifluoromethyl)phenyl]propyl]carbamoyl]amino]propanoic acid
CID 122011310
3-[4-(trifluoromethyl)anilino]propanoic acid
CID 28897348
3-[(4-tert-butylphenyl)carbamoylamino]propanoic acid
CID 28510898
1-[2-(4-fluorophenyl)-2-methylpropyl]-3-(3-phenylpropyl)urea
CID 113213370
3-[[2-methyl-1-[[5-(trifluoromethyl)-2-pyridinyl]oxy]propan-2-yl]carbamoylamino]propanoic acid
CID 122017928
1-(3-hydroxybutyl)-3-[2-methyl-2-[3-(trifluoromethyl)phenyl]propyl]urea
CID 111337389
1-[2-(4-ethylphenyl)-2-methylpropyl]-3-(3-hydroxypropyl)urea
CID 111861314
N-[2-(4-methoxyphenyl)-2-methylpropyl]-4-(trifluoromethyl)benzamide
CID 113090468
3-(2,2,3,3-tetrafluoropropylcarbamoylamino)propanoic acid
CID 106295060
1-methyl-3-(2-methyl-2-phenylpropyl)urea
CID 47166668

Frequently Asked Questions

What is the IUPAC name of 3-[[2-methyl-2-[4-(trifluoromethyl)phenyl]propyl]carbamoylamino]propanoic acid?
The IUPAC name of 3-[[2-methyl-2-[4-(trifluoromethyl)phenyl]propyl]carbamoylamino]propanoic acid (CID 122011306) is 3-[[2-methyl-2-[4-(trifluoromethyl)phenyl]propyl]carbamoylamino]propanoic acid.
What is the SMILES notation for 3-[[2-methyl-2-[4-(trifluoromethyl)phenyl]propyl]carbamoylamino]propanoic acid?
The canonical SMILES for 3-[[2-methyl-2-[4-(trifluoromethyl)phenyl]propyl]carbamoylamino]propanoic acid is CC(C)(CNC(=O)NCCC(=O)O)c1ccc(C(F)(F)F)cc1.
What is the InChIKey of 3-[[2-methyl-2-[4-(trifluoromethyl)phenyl]propyl]carbamoylamino]propanoic acid?
The InChIKey is HQTFHUOWQWDZNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19F3N2O3/c1-14(2,9-20-13(23)19-8-7-12(21)22)10-3-5-11(6-4-10)15(16,17)18/h3-6H,7-9H2,1-2H3,(H,21,22)(H2,19,20,23).
What are the key properties of 3-[[2-methyl-2-[4-(trifluoromethyl)phenyl]propyl]carbamoylamino]propanoic acid?
3-[[2-methyl-2-[4-(trifluoromethyl)phenyl]propyl]carbamoylamino]propanoic acid has a molecular weight of 332.32 g/mol, XLogP of 2.76, 6 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-methyl-2-[4-(trifluoromethyl)phenyl]propyl]carbamoylamino]propanoic acid is sourced from PubChem (CID 122011306), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).