(2S)-2-amino-4-[[4,4,4-trifluoro-3-[3-(2-fluoro-4-methylphenyl)phenyl]butyl]sulfonimidoyl]butanoic acid

C21H24F4N2O3S — CID 174247190

About (2S)-2-amino-4-[[4,4,4-trifluoro-3-[3-(2-fluoro-4-methylphenyl)phenyl]butyl]sulfonimidoyl]butanoic acid

(2S)-2-amino-4-[[4,4,4-trifluoro-3-[3-(2-fluoro-4-methylphenyl)phenyl]butyl]sulfonimidoyl]butanoic acid (PubChem CID 174247190) has the molecular formula C21H24F4N2O3S and a molecular weight of 460.49 g/mol. Its IUPAC name is (2S)-2-amino-4-[[4,4,4-trifluoro-3-[3-(2-fluoro-4-methylphenyl)phenyl]butyl]sulfonimidoyl]butanoic acid.

Molecular Properties

• Compound Name: (2S)-2-amino-4-[[4,4,4-trifluoro-3-[3-(2-fluoro-4-methylphenyl)phenyl]butyl]sulfonimidoyl]butanoic acid
• PubChem CID: 174247190
• Molecular Formula: C21H24F4N2O3S
• Molecular Weight: 460.49 g/mol
• Exact Mass: 460.14
• IUPAC Name: (2S)-2-amino-4-[[4,4,4-trifluoro-3-[3-(2-fluoro-4-methylphenyl)phenyl]butyl]sulfonimidoyl]butanoic acid
• SMILES: [H]N=S(=O)(CCC(c1cccc(-c2ccc(C)cc2F)c1)C(F)(F)F)CC[C@H](N)C(=O)O
• InChI: InChI=1S/C21H24F4N2O3S/c1-13-5-6-16(18(22)11-13)14-3-2-4-15(12-14)17(21(23,24)25)7-9-31(27,30)10-8-19(26)20(28)29/h2-6,11-12,17,19,27H,7-10,26H2,1H3,(H,28,29)/t17?,19-,31?/m0/s1
• InChIKey: IYBRZGRGMUGNNT-HNKHGFBQSA-N
• XLogP: 4.69
• TPSA: 104.24 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 4
• Rotatable Bonds: 9
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	460.49
LogP ≤ 5	4.69
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-4-[[4,4,4-trifluoro-3-[3-(2-fluoro-4-methylphenyl)phenyl]butyl]sulfonimidoyl]butanoic acid?

The IUPAC name of (2S)-2-amino-4-[[4,4,4-trifluoro-3-[3-(2-fluoro-4-methylphenyl)phenyl]butyl]sulfonimidoyl]butanoic acid (CID 174247190) is (2S)-2-amino-4-[[4,4,4-trifluoro-3-[3-(2-fluoro-4-methylphenyl)phenyl]butyl]sulfonimidoyl]butanoic acid.

What is the SMILES notation for (2S)-2-amino-4-[[4,4,4-trifluoro-3-[3-(2-fluoro-4-methylphenyl)phenyl]butyl]sulfonimidoyl]butanoic acid?

The canonical SMILES for (2S)-2-amino-4-[[4,4,4-trifluoro-3-[3-(2-fluoro-4-methylphenyl)phenyl]butyl]sulfonimidoyl]butanoic acid is [H]N=S(=O)(CCC(c1cccc(-c2ccc(C)cc2F)c1)C(F)(F)F)CC[C@H](N)C(=O)O.

What is the InChIKey of (2S)-2-amino-4-[[4,4,4-trifluoro-3-[3-(2-fluoro-4-methylphenyl)phenyl]butyl]sulfonimidoyl]butanoic acid?

The InChIKey is IYBRZGRGMUGNNT-HNKHGFBQSA-N. The full InChI is InChI=1S/C21H24F4N2O3S/c1-13-5-6-16(18(22)11-13)14-3-2-4-15(12-14)17(21(23,24)25)7-9-31(27,30)10-8-19(26)20(28)29/h2-6,11-12,17,19,27H,7-10,26H2,1H3,(H,28,29)/t17?,19-,31?/m0/s1.

What are the key properties of (2S)-2-amino-4-[[4,4,4-trifluoro-3-[3-(2-fluoro-4-methylphenyl)phenyl]butyl]sulfonimidoyl]butanoic acid?

(2S)-2-amino-4-[[4,4,4-trifluoro-3-[3-(2-fluoro-4-methylphenyl)phenyl]butyl]sulfonimidoyl]butanoic acid has a molecular weight of 460.49 g/mol, XLogP of 4.69, 9 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-amino-4-[[4,4,4-trifluoro-3-[3-(2-fluoro-4-methylphenyl)phenyl]butyl]sulfonimidoyl]butanoic acid is sourced from PubChem (CID 174247190), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).