3-[[(2-amino-4-methoxy-4-oxobutanoyl)-(2,2,2-trifluoroethyl)amino]methyl]-4-fluorobenzoic acid

C15H16F4N2O5 — CID 22118641

IUPAC3-[[(2-amino-4-methoxy-4-oxobutanoyl)-(2,2,2-trifluoroethyl)amino]methyl]-4-fluorobenzoic acid
SMILESCOC(=O)CC(N)C(=O)N(Cc1cc(C(=O)O)ccc1F)CC(F)(F)F
InChIInChI=1S/C15H16F4N2O5/c1-26-12(22)5-11(20)13(23)21(7-15(17,18)19)6-9-4-8(14(24)25)2-3-10(9)16/h2-4,11H,5-7,20H2,1H3,(H,24,25)
InChIKeyKBGKLKLMBLAKJF-UHFFFAOYSA-N
MW380.29 g/mol
LogP1.31
Rot. Bonds7

About 3-[[(2-amino-4-methoxy-4-oxobutanoyl)-(2,2,2-trifluoroethyl)amino]methyl]-4-fluorobenzoic acid

3-[[(2-amino-4-methoxy-4-oxobutanoyl)-(2,2,2-trifluoroethyl)amino]methyl]-4-fluorobenzoic acid (PubChem CID 22118641) has the molecular formula C15H16F4N2O5 and a molecular weight of 380.29 g/mol. Its IUPAC name is 3-[[(2-amino-4-methoxy-4-oxobutanoyl)-(2,2,2-trifluoroethyl)amino]methyl]-4-fluorobenzoic acid.

Molecular Properties

Compound Name3-[[(2-amino-4-methoxy-4-oxobutanoyl)-(2,2,2-trifluoroethyl)amino]methyl]-4-fluorobenzoic acid
PubChem CID22118641
Molecular FormulaC15H16F4N2O5
Molecular Weight380.29 g/mol
Exact Mass380.10
IUPAC Name3-[[(2-amino-4-methoxy-4-oxobutanoyl)-(2,2,2-trifluoroethyl)amino]methyl]-4-fluorobenzoic acid
SMILESCOC(=O)CC(N)C(=O)N(Cc1cc(C(=O)O)ccc1F)CC(F)(F)F
InChIInChI=1S/C15H16F4N2O5/c1-26-12(22)5-11(20)13(23)21(7-15(17,18)19)6-9-4-8(14(24)25)2-3-10(9)16/h2-4,11H,5-7,20H2,1H3,(H,24,25)
InChIKeyKBGKLKLMBLAKJF-UHFFFAOYSA-N
XLogP1.31
TPSA109.93 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.29
LogP ≤ 51.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 3-[[(2-amino-4-methoxy-4-oxobutanoyl)-(2,2,2-trifluoroethyl)amino]methyl]-4-fluorobenzoic 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 3-[[(2-amino-4-methoxy-4-oxobutanoyl)-(2,2,2-trifluoroethyl)amino]methyl]-4-fluorobenzoic acid?
The IUPAC name of 3-[[(2-amino-4-methoxy-4-oxobutanoyl)-(2,2,2-trifluoroethyl)amino]methyl]-4-fluorobenzoic acid (CID 22118641) is 3-[[(2-amino-4-methoxy-4-oxobutanoyl)-(2,2,2-trifluoroethyl)amino]methyl]-4-fluorobenzoic acid.
What is the SMILES notation for 3-[[(2-amino-4-methoxy-4-oxobutanoyl)-(2,2,2-trifluoroethyl)amino]methyl]-4-fluorobenzoic acid?
The canonical SMILES for 3-[[(2-amino-4-methoxy-4-oxobutanoyl)-(2,2,2-trifluoroethyl)amino]methyl]-4-fluorobenzoic acid is COC(=O)CC(N)C(=O)N(Cc1cc(C(=O)O)ccc1F)CC(F)(F)F.
What is the InChIKey of 3-[[(2-amino-4-methoxy-4-oxobutanoyl)-(2,2,2-trifluoroethyl)amino]methyl]-4-fluorobenzoic acid?
The InChIKey is KBGKLKLMBLAKJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16F4N2O5/c1-26-12(22)5-11(20)13(23)21(7-15(17,18)19)6-9-4-8(14(24)25)2-3-10(9)16/h2-4,11H,5-7,20H2,1H3,(H,24,25).
What are the key properties of 3-[[(2-amino-4-methoxy-4-oxobutanoyl)-(2,2,2-trifluoroethyl)amino]methyl]-4-fluorobenzoic acid?
3-[[(2-amino-4-methoxy-4-oxobutanoyl)-(2,2,2-trifluoroethyl)amino]methyl]-4-fluorobenzoic acid has a molecular weight of 380.29 g/mol, XLogP of 1.31, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(2-amino-4-methoxy-4-oxobutanoyl)-(2,2,2-trifluoroethyl)amino]methyl]-4-fluorobenzoic acid is sourced from PubChem (CID 22118641), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).