2-[[methyl-[2-oxo-2-(propylamino)ethyl]carbamoyl]-(2,2,2-trifluoroethyl)amino]acetic acid

C11H18F3N3O4 — CID 79263928

IUPAC2-[[methyl-[2-oxo-2-(propylamino)ethyl]carbamoyl]-(2,2,2-trifluoroethyl)amino]acetic acid
SMILESCCCNC(=O)CN(C)C(=O)N(CC(=O)O)CC(F)(F)F
InChIInChI=1S/C11H18F3N3O4/c1-3-4-15-8(18)5-16(2)10(21)17(6-9(19)20)7-11(12,13)14/h3-7H2,1-2H3,(H,15,18)(H,19,20)
InChIKeyAETZMHOYIAEXNY-UHFFFAOYSA-N
MW313.28 g/mol
LogP0.51
Rot. Bonds7

About 2-[[methyl-[2-oxo-2-(propylamino)ethyl]carbamoyl]-(2,2,2-trifluoroethyl)amino]acetic acid

2-[[methyl-[2-oxo-2-(propylamino)ethyl]carbamoyl]-(2,2,2-trifluoroethyl)amino]acetic acid (PubChem CID 79263928) has the molecular formula C11H18F3N3O4 and a molecular weight of 313.28 g/mol. Its IUPAC name is 2-[[methyl-[2-oxo-2-(propylamino)ethyl]carbamoyl]-(2,2,2-trifluoroethyl)amino]acetic acid.

Molecular Properties

Compound Name2-[[methyl-[2-oxo-2-(propylamino)ethyl]carbamoyl]-(2,2,2-trifluoroethyl)amino]acetic acid
PubChem CID79263928
Molecular FormulaC11H18F3N3O4
Molecular Weight313.28 g/mol
Exact Mass313.12
IUPAC Name2-[[methyl-[2-oxo-2-(propylamino)ethyl]carbamoyl]-(2,2,2-trifluoroethyl)amino]acetic acid
SMILESCCCNC(=O)CN(C)C(=O)N(CC(=O)O)CC(F)(F)F
InChIInChI=1S/C11H18F3N3O4/c1-3-4-15-8(18)5-16(2)10(21)17(6-9(19)20)7-11(12,13)14/h3-7H2,1-2H3,(H,15,18)(H,19,20)
InChIKeyAETZMHOYIAEXNY-UHFFFAOYSA-N
XLogP0.51
TPSA89.95 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.28
LogP ≤ 50.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze 2-[[methyl-[2-oxo-2-(propylamino)ethyl]carbamoyl]-(2,2,2-trifluoroethyl)amino]acetic 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 2-[[methyl-[2-oxo-2-(propylamino)ethyl]carbamoyl]-(2,2,2-trifluoroethyl)amino]acetic acid?
The IUPAC name of 2-[[methyl-[2-oxo-2-(propylamino)ethyl]carbamoyl]-(2,2,2-trifluoroethyl)amino]acetic acid (CID 79263928) is 2-[[methyl-[2-oxo-2-(propylamino)ethyl]carbamoyl]-(2,2,2-trifluoroethyl)amino]acetic acid.
What is the SMILES notation for 2-[[methyl-[2-oxo-2-(propylamino)ethyl]carbamoyl]-(2,2,2-trifluoroethyl)amino]acetic acid?
The canonical SMILES for 2-[[methyl-[2-oxo-2-(propylamino)ethyl]carbamoyl]-(2,2,2-trifluoroethyl)amino]acetic acid is CCCNC(=O)CN(C)C(=O)N(CC(=O)O)CC(F)(F)F.
What is the InChIKey of 2-[[methyl-[2-oxo-2-(propylamino)ethyl]carbamoyl]-(2,2,2-trifluoroethyl)amino]acetic acid?
The InChIKey is AETZMHOYIAEXNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18F3N3O4/c1-3-4-15-8(18)5-16(2)10(21)17(6-9(19)20)7-11(12,13)14/h3-7H2,1-2H3,(H,15,18)(H,19,20).
What are the key properties of 2-[[methyl-[2-oxo-2-(propylamino)ethyl]carbamoyl]-(2,2,2-trifluoroethyl)amino]acetic acid?
2-[[methyl-[2-oxo-2-(propylamino)ethyl]carbamoyl]-(2,2,2-trifluoroethyl)amino]acetic acid has a molecular weight of 313.28 g/mol, XLogP of 0.51, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[methyl-[2-oxo-2-(propylamino)ethyl]carbamoyl]-(2,2,2-trifluoroethyl)amino]acetic acid is sourced from PubChem (CID 79263928), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).