2-[[(1-amino-2-methyl-1-oxopropan-2-yl)amino]methyl]-3,3,3-trifluoropropanoic acid

C8H13F3N2O3 — CID 103243004

IUPAC2-[[(1-amino-2-methyl-1-oxopropan-2-yl)amino]methyl]-3,3,3-trifluoropropanoic acid
SMILESCC(C)(NCC(C(=O)O)C(F)(F)F)C(N)=O
InChIInChI=1S/C8H13F3N2O3/c1-7(2,6(12)16)13-3-4(5(14)15)8(9,10)11/h4,13H,3H2,1-2H3,(H2,12,16)(H,14,15)
InChIKeyMPDSQGYWFKBPQE-UHFFFAOYSA-N
MW242.20 g/mol
LogP0.10
Rot. Bonds5

About 2-[[(1-amino-2-methyl-1-oxopropan-2-yl)amino]methyl]-3,3,3-trifluoropropanoic acid

2-[[(1-amino-2-methyl-1-oxopropan-2-yl)amino]methyl]-3,3,3-trifluoropropanoic acid (PubChem CID 103243004) has the molecular formula C8H13F3N2O3 and a molecular weight of 242.20 g/mol. Its IUPAC name is 2-[[(1-amino-2-methyl-1-oxopropan-2-yl)amino]methyl]-3,3,3-trifluoropropanoic acid.

Molecular Properties

Compound Name2-[[(1-amino-2-methyl-1-oxopropan-2-yl)amino]methyl]-3,3,3-trifluoropropanoic acid
PubChem CID103243004
Molecular FormulaC8H13F3N2O3
Molecular Weight242.20 g/mol
Exact Mass242.09
IUPAC Name2-[[(1-amino-2-methyl-1-oxopropan-2-yl)amino]methyl]-3,3,3-trifluoropropanoic acid
SMILESCC(C)(NCC(C(=O)O)C(F)(F)F)C(N)=O
InChIInChI=1S/C8H13F3N2O3/c1-7(2,6(12)16)13-3-4(5(14)15)8(9,10)11/h4,13H,3H2,1-2H3,(H2,12,16)(H,14,15)
InChIKeyMPDSQGYWFKBPQE-UHFFFAOYSA-N
XLogP0.10
TPSA92.42 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.20
LogP ≤ 50.10
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Analyze 2-[[(1-amino-2-methyl-1-oxopropan-2-yl)amino]methyl]-3,3,3-trifluoropropanoic 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-[[(1-amino-2-methyl-1-oxopropan-2-yl)amino]methyl]-3,3,3-trifluoropropanoic acid?
The IUPAC name of 2-[[(1-amino-2-methyl-1-oxopropan-2-yl)amino]methyl]-3,3,3-trifluoropropanoic acid (CID 103243004) is 2-[[(1-amino-2-methyl-1-oxopropan-2-yl)amino]methyl]-3,3,3-trifluoropropanoic acid.
What is the SMILES notation for 2-[[(1-amino-2-methyl-1-oxopropan-2-yl)amino]methyl]-3,3,3-trifluoropropanoic acid?
The canonical SMILES for 2-[[(1-amino-2-methyl-1-oxopropan-2-yl)amino]methyl]-3,3,3-trifluoropropanoic acid is CC(C)(NCC(C(=O)O)C(F)(F)F)C(N)=O.
What is the InChIKey of 2-[[(1-amino-2-methyl-1-oxopropan-2-yl)amino]methyl]-3,3,3-trifluoropropanoic acid?
The InChIKey is MPDSQGYWFKBPQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H13F3N2O3/c1-7(2,6(12)16)13-3-4(5(14)15)8(9,10)11/h4,13H,3H2,1-2H3,(H2,12,16)(H,14,15).
What are the key properties of 2-[[(1-amino-2-methyl-1-oxopropan-2-yl)amino]methyl]-3,3,3-trifluoropropanoic acid?
2-[[(1-amino-2-methyl-1-oxopropan-2-yl)amino]methyl]-3,3,3-trifluoropropanoic acid has a molecular weight of 242.20 g/mol, XLogP of 0.10, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(1-amino-2-methyl-1-oxopropan-2-yl)amino]methyl]-3,3,3-trifluoropropanoic acid is sourced from PubChem (CID 103243004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).