3-[(2S)-6-[(E)-2-ethyl-3-methylbut-1-enyl]-4-[3-(trifluoromethyl)phenyl]sulfonyl-2,3-dihydro-1,4-benzoxazin-2-yl]propanoic acid

C25H28F3NO5S — CID 129278375

About 3-[(2S)-6-[(E)-2-ethyl-3-methylbut-1-enyl]-4-[3-(trifluoromethyl)phenyl]sulfonyl-2,3-dihydro-1,4-benzoxazin-2-yl]propanoic acid

3-[(2S)-6-[(E)-2-ethyl-3-methylbut-1-enyl]-4-[3-(trifluoromethyl)phenyl]sulfonyl-2,3-dihydro-1,4-benzoxazin-2-yl]propanoic acid (PubChem CID 129278375) has the molecular formula C25H28F3NO5S and a molecular weight of 511.56 g/mol. Its IUPAC name is 3-[(2S)-6-[(E)-2-ethyl-3-methylbut-1-enyl]-4-[3-(trifluoromethyl)phenyl]sulfonyl-2,3-dihydro-1,4-benzoxazin-2-yl]propanoic acid.

Molecular Properties

• Compound Name: 3-[(2S)-6-[(E)-2-ethyl-3-methylbut-1-enyl]-4-[3-(trifluoromethyl)phenyl]sulfonyl-2,3-dihydro-1,4-benzoxazin-2-yl]propanoic acid
• PubChem CID: 129278375
• Molecular Formula: C25H28F3NO5S
• Molecular Weight: 511.56 g/mol
• Exact Mass: 511.16
• IUPAC Name: 3-[(2S)-6-[(E)-2-ethyl-3-methylbut-1-enyl]-4-[3-(trifluoromethyl)phenyl]sulfonyl-2,3-dihydro-1,4-benzoxazin-2-yl]propanoic acid
• SMILES: CC/C(=C\c1ccc2c(c1)N(S(=O)(=O)c1cccc(C(F)(F)F)c1)C[C@H](CCC(=O)O)O2)C(C)C
• InChI: InChI=1S/C25H28F3NO5S/c1-4-18(16(2)3)12-17-8-10-23-22(13-17)29(15-20(34-23)9-11-24(30)31)35(32,33)21-7-5-6-19(14-21)25(26,27)28/h5-8,10,12-14,16,20H,4,9,11,15H2,1-3H3,(H,30,31)/b18-12+/t20-/m0/s1
• InChIKey: XTKOSLPUTZZNPH-YWFITGJYSA-N
• XLogP: 5.98
• TPSA: 83.91 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	511.56
LogP ≤ 5	5.98
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 3-[(2S)-6-[(E)-2-ethyl-3-methylbut-1-enyl]-4-[3-(trifluoromethyl)phenyl]sulfonyl-2,3-dihydro-1,4-benzoxazin-2-yl]propanoic acid?

The IUPAC name of 3-[(2S)-6-[(E)-2-ethyl-3-methylbut-1-enyl]-4-[3-(trifluoromethyl)phenyl]sulfonyl-2,3-dihydro-1,4-benzoxazin-2-yl]propanoic acid (CID 129278375) is 3-[(2S)-6-[(E)-2-ethyl-3-methylbut-1-enyl]-4-[3-(trifluoromethyl)phenyl]sulfonyl-2,3-dihydro-1,4-benzoxazin-2-yl]propanoic acid.

What is the SMILES notation for 3-[(2S)-6-[(E)-2-ethyl-3-methylbut-1-enyl]-4-[3-(trifluoromethyl)phenyl]sulfonyl-2,3-dihydro-1,4-benzoxazin-2-yl]propanoic acid?

The canonical SMILES for 3-[(2S)-6-[(E)-2-ethyl-3-methylbut-1-enyl]-4-[3-(trifluoromethyl)phenyl]sulfonyl-2,3-dihydro-1,4-benzoxazin-2-yl]propanoic acid is CC/C(=C\c1ccc2c(c1)N(S(=O)(=O)c1cccc(C(F)(F)F)c1)C[C@H](CCC(=O)O)O2)C(C)C.

What is the InChIKey of 3-[(2S)-6-[(E)-2-ethyl-3-methylbut-1-enyl]-4-[3-(trifluoromethyl)phenyl]sulfonyl-2,3-dihydro-1,4-benzoxazin-2-yl]propanoic acid?

The InChIKey is XTKOSLPUTZZNPH-YWFITGJYSA-N. The full InChI is InChI=1S/C25H28F3NO5S/c1-4-18(16(2)3)12-17-8-10-23-22(13-17)29(15-20(34-23)9-11-24(30)31)35(32,33)21-7-5-6-19(14-21)25(26,27)28/h5-8,10,12-14,16,20H,4,9,11,15H2,1-3H3,(H,30,31)/b18-12+/t20-/m0/s1.

What are the key properties of 3-[(2S)-6-[(E)-2-ethyl-3-methylbut-1-enyl]-4-[3-(trifluoromethyl)phenyl]sulfonyl-2,3-dihydro-1,4-benzoxazin-2-yl]propanoic acid?

3-[(2S)-6-[(E)-2-ethyl-3-methylbut-1-enyl]-4-[3-(trifluoromethyl)phenyl]sulfonyl-2,3-dihydro-1,4-benzoxazin-2-yl]propanoic acid has a molecular weight of 511.56 g/mol, XLogP of 5.98, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(2S)-6-[(E)-2-ethyl-3-methylbut-1-enyl]-4-[3-(trifluoromethyl)phenyl]sulfonyl-2,3-dihydro-1,4-benzoxazin-2-yl]propanoic acid is sourced from PubChem (CID 129278375), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).