[(2S)-1-(carbamoylamino)-3-methyl-1-oxobutan-2-yl] 5-[3-(trifluoromethyl)phenyl]furan-2-carboxylate

C18H17F3N2O5 — CID 7755225

About [(2S)-1-(carbamoylamino)-3-methyl-1-oxobutan-2-yl] 5-[3-(trifluoromethyl)phenyl]furan-2-carboxylate

[(2S)-1-(carbamoylamino)-3-methyl-1-oxobutan-2-yl] 5-[3-(trifluoromethyl)phenyl]furan-2-carboxylate (PubChem CID 7755225) has the molecular formula C18H17F3N2O5 and a molecular weight of 398.34 g/mol. Its IUPAC name is [(2S)-1-(carbamoylamino)-3-methyl-1-oxobutan-2-yl] 5-[3-(trifluoromethyl)phenyl]furan-2-carboxylate.

Molecular Properties

• Compound Name: [(2S)-1-(carbamoylamino)-3-methyl-1-oxobutan-2-yl] 5-[3-(trifluoromethyl)phenyl]furan-2-carboxylate
• PubChem CID: 7755225
• Molecular Formula: C18H17F3N2O5
• Molecular Weight: 398.34 g/mol
• Exact Mass: 398.11
• IUPAC Name: [(2S)-1-(carbamoylamino)-3-methyl-1-oxobutan-2-yl] 5-[3-(trifluoromethyl)phenyl]furan-2-carboxylate
• SMILES: CC(C)[C@H](OC(=O)c1ccc(-c2cccc(C(F)(F)F)c2)o1)C(=O)NC(N)=O
• InChI: InChI=1S/C18H17F3N2O5/c1-9(2)14(15(24)23-17(22)26)28-16(25)13-7-6-12(27-13)10-4-3-5-11(8-10)18(19,20)21/h3-9,14H,1-2H3,(H3,22,23,24,26)/t14-/m0/s1
• InChIKey: PUJVHJPKNPENII-AWEZNQCLSA-N
• XLogP: 3.34
• TPSA: 111.63 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	398.34
LogP ≤ 5	3.34
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-(carbamoylamino)-3-methyl-1-oxobutan-2-yl] 5-[3-(trifluoromethyl)phenyl]furan-2-carboxylate?

The IUPAC name of [(2S)-1-(carbamoylamino)-3-methyl-1-oxobutan-2-yl] 5-[3-(trifluoromethyl)phenyl]furan-2-carboxylate (CID 7755225) is [(2S)-1-(carbamoylamino)-3-methyl-1-oxobutan-2-yl] 5-[3-(trifluoromethyl)phenyl]furan-2-carboxylate.

What is the SMILES notation for [(2S)-1-(carbamoylamino)-3-methyl-1-oxobutan-2-yl] 5-[3-(trifluoromethyl)phenyl]furan-2-carboxylate?

The canonical SMILES for [(2S)-1-(carbamoylamino)-3-methyl-1-oxobutan-2-yl] 5-[3-(trifluoromethyl)phenyl]furan-2-carboxylate is CC(C)[C@H](OC(=O)c1ccc(-c2cccc(C(F)(F)F)c2)o1)C(=O)NC(N)=O.

What is the InChIKey of [(2S)-1-(carbamoylamino)-3-methyl-1-oxobutan-2-yl] 5-[3-(trifluoromethyl)phenyl]furan-2-carboxylate?

The InChIKey is PUJVHJPKNPENII-AWEZNQCLSA-N. The full InChI is InChI=1S/C18H17F3N2O5/c1-9(2)14(15(24)23-17(22)26)28-16(25)13-7-6-12(27-13)10-4-3-5-11(8-10)18(19,20)21/h3-9,14H,1-2H3,(H3,22,23,24,26)/t14-/m0/s1.

What are the key properties of [(2S)-1-(carbamoylamino)-3-methyl-1-oxobutan-2-yl] 5-[3-(trifluoromethyl)phenyl]furan-2-carboxylate?

[(2S)-1-(carbamoylamino)-3-methyl-1-oxobutan-2-yl] 5-[3-(trifluoromethyl)phenyl]furan-2-carboxylate has a molecular weight of 398.34 g/mol, XLogP of 3.34, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S)-1-(carbamoylamino)-3-methyl-1-oxobutan-2-yl] 5-[3-(trifluoromethyl)phenyl]furan-2-carboxylate is sourced from PubChem (CID 7755225), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).