4-methoxy-2-[[methyl(2,2,2-trifluoroethyl)carbamoyl]amino]butanoic acid

C9H15F3N2O4 — CID 55076242

IUPAC4-methoxy-2-[[methyl(2,2,2-trifluoroethyl)carbamoyl]amino]butanoic acid
SMILESCOCCC(NC(=O)N(C)CC(F)(F)F)C(=O)O
InChIInChI=1S/C9H15F3N2O4/c1-14(5-9(10,11)12)8(17)13-6(7(15)16)3-4-18-2/h6H,3-5H2,1-2H3,(H,13,17)(H,15,16)
InChIKeyPSRKSKZLCZKBMB-UHFFFAOYSA-N
MW272.22 g/mol
LogP0.68
Rot. Bonds6

About 4-methoxy-2-[[methyl(2,2,2-trifluoroethyl)carbamoyl]amino]butanoic acid

4-methoxy-2-[[methyl(2,2,2-trifluoroethyl)carbamoyl]amino]butanoic acid (PubChem CID 55076242) has the molecular formula C9H15F3N2O4 and a molecular weight of 272.22 g/mol. Its IUPAC name is 4-methoxy-2-[[methyl(2,2,2-trifluoroethyl)carbamoyl]amino]butanoic acid.

Molecular Properties

Compound Name4-methoxy-2-[[methyl(2,2,2-trifluoroethyl)carbamoyl]amino]butanoic acid
PubChem CID55076242
Molecular FormulaC9H15F3N2O4
Molecular Weight272.22 g/mol
Exact Mass272.10
IUPAC Name4-methoxy-2-[[methyl(2,2,2-trifluoroethyl)carbamoyl]amino]butanoic acid
SMILESCOCCC(NC(=O)N(C)CC(F)(F)F)C(=O)O
InChIInChI=1S/C9H15F3N2O4/c1-14(5-9(10,11)12)8(17)13-6(7(15)16)3-4-18-2/h6H,3-5H2,1-2H3,(H,13,17)(H,15,16)
InChIKeyPSRKSKZLCZKBMB-UHFFFAOYSA-N
XLogP0.68
TPSA78.87 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.22
LogP ≤ 50.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze 4-methoxy-2-[[methyl(2,2,2-trifluoroethyl)carbamoyl]amino]butanoic 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 4-methoxy-2-[[methyl(2,2,2-trifluoroethyl)carbamoyl]amino]butanoic acid?
The IUPAC name of 4-methoxy-2-[[methyl(2,2,2-trifluoroethyl)carbamoyl]amino]butanoic acid (CID 55076242) is 4-methoxy-2-[[methyl(2,2,2-trifluoroethyl)carbamoyl]amino]butanoic acid.
What is the SMILES notation for 4-methoxy-2-[[methyl(2,2,2-trifluoroethyl)carbamoyl]amino]butanoic acid?
The canonical SMILES for 4-methoxy-2-[[methyl(2,2,2-trifluoroethyl)carbamoyl]amino]butanoic acid is COCCC(NC(=O)N(C)CC(F)(F)F)C(=O)O.
What is the InChIKey of 4-methoxy-2-[[methyl(2,2,2-trifluoroethyl)carbamoyl]amino]butanoic acid?
The InChIKey is PSRKSKZLCZKBMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H15F3N2O4/c1-14(5-9(10,11)12)8(17)13-6(7(15)16)3-4-18-2/h6H,3-5H2,1-2H3,(H,13,17)(H,15,16).
What are the key properties of 4-methoxy-2-[[methyl(2,2,2-trifluoroethyl)carbamoyl]amino]butanoic acid?
4-methoxy-2-[[methyl(2,2,2-trifluoroethyl)carbamoyl]amino]butanoic acid has a molecular weight of 272.22 g/mol, XLogP of 0.68, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methoxy-2-[[methyl(2,2,2-trifluoroethyl)carbamoyl]amino]butanoic acid is sourced from PubChem (CID 55076242), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).