2-[[2-methoxy-4-[[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-(2,2,2-trifluoroethyl)amino]methyl]phenyl]methyl]-3-oxobutanoic acid

C21H28F3NO6 — CID 154464916

About 2-[[2-methoxy-4-[[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-(2,2,2-trifluoroethyl)amino]methyl]phenyl]methyl]-3-oxobutanoic acid

2-[[2-methoxy-4-[[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-(2,2,2-trifluoroethyl)amino]methyl]phenyl]methyl]-3-oxobutanoic acid (PubChem CID 154464916) has the molecular formula C21H28F3NO6 and a molecular weight of 447.45 g/mol. Its IUPAC name is 2-[[2-methoxy-4-[[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-(2,2,2-trifluoroethyl)amino]methyl]phenyl]methyl]-3-oxobutanoic acid.

Molecular Properties

• Compound Name: 2-[[2-methoxy-4-[[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-(2,2,2-trifluoroethyl)amino]methyl]phenyl]methyl]-3-oxobutanoic acid
• PubChem CID: 154464916
• Molecular Formula: C21H28F3NO6
• Molecular Weight: 447.45 g/mol
• Exact Mass: 447.19
• IUPAC Name: 2-[[2-methoxy-4-[[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-(2,2,2-trifluoroethyl)amino]methyl]phenyl]methyl]-3-oxobutanoic acid
• SMILES: COc1cc(CN(CC(=O)OC(C)(C)C)CC(F)(F)F)ccc1CC(C(C)=O)C(=O)O
• InChI: InChI=1S/C21H28F3NO6/c1-13(26)16(19(28)29)9-15-7-6-14(8-17(15)30-5)10-25(12-21(22,23)24)11-18(27)31-20(2,3)4/h6-8,16H,9-12H2,1-5H3,(H,28,29)
• InChIKey: QAMGGDUMUFWCDD-UHFFFAOYSA-N
• XLogP: 3.23
• TPSA: 93.14 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	447.45
LogP ≤ 5	3.23
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[[2-methoxy-4-[[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-(2,2,2-trifluoroethyl)amino]methyl]phenyl]methyl]-3-oxobutanoic acid?

The IUPAC name of 2-[[2-methoxy-4-[[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-(2,2,2-trifluoroethyl)amino]methyl]phenyl]methyl]-3-oxobutanoic acid (CID 154464916) is 2-[[2-methoxy-4-[[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-(2,2,2-trifluoroethyl)amino]methyl]phenyl]methyl]-3-oxobutanoic acid.

What is the SMILES notation for 2-[[2-methoxy-4-[[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-(2,2,2-trifluoroethyl)amino]methyl]phenyl]methyl]-3-oxobutanoic acid?

The canonical SMILES for 2-[[2-methoxy-4-[[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-(2,2,2-trifluoroethyl)amino]methyl]phenyl]methyl]-3-oxobutanoic acid is COc1cc(CN(CC(=O)OC(C)(C)C)CC(F)(F)F)ccc1CC(C(C)=O)C(=O)O.

What is the InChIKey of 2-[[2-methoxy-4-[[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-(2,2,2-trifluoroethyl)amino]methyl]phenyl]methyl]-3-oxobutanoic acid?

The InChIKey is QAMGGDUMUFWCDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28F3NO6/c1-13(26)16(19(28)29)9-15-7-6-14(8-17(15)30-5)10-25(12-21(22,23)24)11-18(27)31-20(2,3)4/h6-8,16H,9-12H2,1-5H3,(H,28,29).

What are the key properties of 2-[[2-methoxy-4-[[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-(2,2,2-trifluoroethyl)amino]methyl]phenyl]methyl]-3-oxobutanoic acid?

2-[[2-methoxy-4-[[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-(2,2,2-trifluoroethyl)amino]methyl]phenyl]methyl]-3-oxobutanoic acid has a molecular weight of 447.45 g/mol, XLogP of 3.23, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[2-methoxy-4-[[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-(2,2,2-trifluoroethyl)amino]methyl]phenyl]methyl]-3-oxobutanoic acid is sourced from PubChem (CID 154464916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).