2-[[3-(methylcarbamoylamino)-3-oxopropyl]-(2,2,2-trifluoroethyl)amino]acetic acid

C9H14F3N3O4 — CID 79257957

IUPAC2-[[3-(methylcarbamoylamino)-3-oxopropyl]-(2,2,2-trifluoroethyl)amino]acetic acid
SMILESCNC(=O)NC(=O)CCN(CC(=O)O)CC(F)(F)F
InChIInChI=1S/C9H14F3N3O4/c1-13-8(19)14-6(16)2-3-15(4-7(17)18)5-9(10,11)12/h2-5H2,1H3,(H,17,18)(H2,13,14,16,19)
InChIKeyPBYJXQSWHBMVQI-UHFFFAOYSA-N
MW285.22 g/mol
LogP-0.22
Rot. Bonds6

About 2-[[3-(methylcarbamoylamino)-3-oxopropyl]-(2,2,2-trifluoroethyl)amino]acetic acid

2-[[3-(methylcarbamoylamino)-3-oxopropyl]-(2,2,2-trifluoroethyl)amino]acetic acid (PubChem CID 79257957) has the molecular formula C9H14F3N3O4 and a molecular weight of 285.22 g/mol. Its IUPAC name is 2-[[3-(methylcarbamoylamino)-3-oxopropyl]-(2,2,2-trifluoroethyl)amino]acetic acid.

Molecular Properties

Compound Name2-[[3-(methylcarbamoylamino)-3-oxopropyl]-(2,2,2-trifluoroethyl)amino]acetic acid
PubChem CID79257957
Molecular FormulaC9H14F3N3O4
Molecular Weight285.22 g/mol
Exact Mass285.09
IUPAC Name2-[[3-(methylcarbamoylamino)-3-oxopropyl]-(2,2,2-trifluoroethyl)amino]acetic acid
SMILESCNC(=O)NC(=O)CCN(CC(=O)O)CC(F)(F)F
InChIInChI=1S/C9H14F3N3O4/c1-13-8(19)14-6(16)2-3-15(4-7(17)18)5-9(10,11)12/h2-5H2,1H3,(H,17,18)(H2,13,14,16,19)
InChIKeyPBYJXQSWHBMVQI-UHFFFAOYSA-N
XLogP-0.22
TPSA98.74 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.22
LogP ≤ 5-0.22
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Analyze 2-[[3-(methylcarbamoylamino)-3-oxopropyl]-(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-[[3-(methylcarbamoylamino)-3-oxopropyl]-(2,2,2-trifluoroethyl)amino]acetic acid?
The IUPAC name of 2-[[3-(methylcarbamoylamino)-3-oxopropyl]-(2,2,2-trifluoroethyl)amino]acetic acid (CID 79257957) is 2-[[3-(methylcarbamoylamino)-3-oxopropyl]-(2,2,2-trifluoroethyl)amino]acetic acid.
What is the SMILES notation for 2-[[3-(methylcarbamoylamino)-3-oxopropyl]-(2,2,2-trifluoroethyl)amino]acetic acid?
The canonical SMILES for 2-[[3-(methylcarbamoylamino)-3-oxopropyl]-(2,2,2-trifluoroethyl)amino]acetic acid is CNC(=O)NC(=O)CCN(CC(=O)O)CC(F)(F)F.
What is the InChIKey of 2-[[3-(methylcarbamoylamino)-3-oxopropyl]-(2,2,2-trifluoroethyl)amino]acetic acid?
The InChIKey is PBYJXQSWHBMVQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14F3N3O4/c1-13-8(19)14-6(16)2-3-15(4-7(17)18)5-9(10,11)12/h2-5H2,1H3,(H,17,18)(H2,13,14,16,19).
What are the key properties of 2-[[3-(methylcarbamoylamino)-3-oxopropyl]-(2,2,2-trifluoroethyl)amino]acetic acid?
2-[[3-(methylcarbamoylamino)-3-oxopropyl]-(2,2,2-trifluoroethyl)amino]acetic acid has a molecular weight of 285.22 g/mol, XLogP of -0.22, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-(methylcarbamoylamino)-3-oxopropyl]-(2,2,2-trifluoroethyl)amino]acetic acid is sourced from PubChem (CID 79257957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).