3-[[methyl-[[4-(trifluoromethoxy)phenyl]methyl]carbamoyl]amino]propanoic acid

C13H15F3N2O4 — CID 122019413

IUPAC3-[[methyl-[[4-(trifluoromethoxy)phenyl]methyl]carbamoyl]amino]propanoic acid
SMILESCN(Cc1ccc(OC(F)(F)F)cc1)C(=O)NCCC(=O)O
InChIInChI=1S/C13H15F3N2O4/c1-18(12(21)17-7-6-11(19)20)8-9-2-4-10(5-3-9)22-13(14,15)16/h2-5H,6-8H2,1H3,(H,17,21)(H,19,20)
InChIKeyGGRLBRCVMOCMAM-UHFFFAOYSA-N
MW320.27 g/mol
LogP2.20
Rot. Bonds6

About 3-[[methyl-[[4-(trifluoromethoxy)phenyl]methyl]carbamoyl]amino]propanoic acid

3-[[methyl-[[4-(trifluoromethoxy)phenyl]methyl]carbamoyl]amino]propanoic acid (PubChem CID 122019413) has the molecular formula C13H15F3N2O4 and a molecular weight of 320.27 g/mol. Its IUPAC name is 3-[[methyl-[[4-(trifluoromethoxy)phenyl]methyl]carbamoyl]amino]propanoic acid.

Molecular Properties

Compound Name3-[[methyl-[[4-(trifluoromethoxy)phenyl]methyl]carbamoyl]amino]propanoic acid
PubChem CID122019413
Molecular FormulaC13H15F3N2O4
Molecular Weight320.27 g/mol
Exact Mass320.10
IUPAC Name3-[[methyl-[[4-(trifluoromethoxy)phenyl]methyl]carbamoyl]amino]propanoic acid
SMILESCN(Cc1ccc(OC(F)(F)F)cc1)C(=O)NCCC(=O)O
InChIInChI=1S/C13H15F3N2O4/c1-18(12(21)17-7-6-11(19)20)8-9-2-4-10(5-3-9)22-13(14,15)16/h2-5H,6-8H2,1H3,(H,17,21)(H,19,20)
InChIKeyGGRLBRCVMOCMAM-UHFFFAOYSA-N
XLogP2.20
TPSA78.87 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.27
LogP ≤ 52.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze 3-[[methyl-[[4-(trifluoromethoxy)phenyl]methyl]carbamoyl]amino]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-[[benzyl(methyl)carbamoyl]amino]-N-methyl-N-[[4-(trifluoromethoxy)phenyl]methyl]propanamide
CID 56540431
3-[3-[4-(trifluoromethoxy)phenyl]propanoylamino]propanoic acid
CID 119177395
N-methyl-N-[[4-(trifluoromethoxy)phenyl]methyl]benzamide
CID 52569662
3-[[(3,4-difluorophenyl)methyl-methylcarbamoyl]amino]propanoic acid
CID 122019411
3-[methyl-[4-(trifluoromethoxy)benzoyl]amino]propanoic acid
CID 60988631
3-[[(3,4-dimethylphenyl)methyl-methylcarbamoyl]amino]propanoic acid
CID 122018759
4-[[benzyl(methyl)carbamoyl]amino]butanoic acid
CID 28511357
3-[[(4-methoxyphenyl)methyl-methylcarbamoyl]amino]-N,N-dimethylpropanamide
CID 87007745
3-(2-methoxyphenyl)-1-methyl-1-[[4-(trifluoromethoxy)phenyl]methyl]urea
CID 55570707
4-[[4-(trifluoromethoxy)phenyl]methylamino]butanoic acid
CID 43473381
4-[methyl-[[4-(trifluoromethoxy)phenyl]methyl]carbamoyl]cyclohexane-1-carboxylic acid
CID 120672619
3-[[4-[(3-methyl-4-propylphenyl)methyl-[[4-(trifluoromethoxy)phenyl]methyl]amino]benzoyl]amino]propanoic acid
CID 142911032

Frequently Asked Questions

What is the IUPAC name of 3-[[methyl-[[4-(trifluoromethoxy)phenyl]methyl]carbamoyl]amino]propanoic acid?
The IUPAC name of 3-[[methyl-[[4-(trifluoromethoxy)phenyl]methyl]carbamoyl]amino]propanoic acid (CID 122019413) is 3-[[methyl-[[4-(trifluoromethoxy)phenyl]methyl]carbamoyl]amino]propanoic acid.
What is the SMILES notation for 3-[[methyl-[[4-(trifluoromethoxy)phenyl]methyl]carbamoyl]amino]propanoic acid?
The canonical SMILES for 3-[[methyl-[[4-(trifluoromethoxy)phenyl]methyl]carbamoyl]amino]propanoic acid is CN(Cc1ccc(OC(F)(F)F)cc1)C(=O)NCCC(=O)O.
What is the InChIKey of 3-[[methyl-[[4-(trifluoromethoxy)phenyl]methyl]carbamoyl]amino]propanoic acid?
The InChIKey is GGRLBRCVMOCMAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15F3N2O4/c1-18(12(21)17-7-6-11(19)20)8-9-2-4-10(5-3-9)22-13(14,15)16/h2-5H,6-8H2,1H3,(H,17,21)(H,19,20).
What are the key properties of 3-[[methyl-[[4-(trifluoromethoxy)phenyl]methyl]carbamoyl]amino]propanoic acid?
3-[[methyl-[[4-(trifluoromethoxy)phenyl]methyl]carbamoyl]amino]propanoic acid has a molecular weight of 320.27 g/mol, XLogP of 2.20, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[methyl-[[4-(trifluoromethoxy)phenyl]methyl]carbamoyl]amino]propanoic acid is sourced from PubChem (CID 122019413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).