3-[(2S)-4-[4-fluoro-3-(trifluoromethyl)phenyl]sulfonyl-6-[(1,1,1-trifluoro-2-methylpropan-2-yl)oxycarbonylamino]-2,3-dihydro-1,4-benzoxazin-2-yl]-2,2-dimethylpropanoic acid

C25H25F7N2O7S — CID 122638003

About 3-[(2S)-4-[4-fluoro-3-(trifluoromethyl)phenyl]sulfonyl-6-[(1,1,1-trifluoro-2-methylpropan-2-yl)oxycarbonylamino]-2,3-dihydro-1,4-benzoxazin-2-yl]-2,2-dimethylpropanoic acid

3-[(2S)-4-[4-fluoro-3-(trifluoromethyl)phenyl]sulfonyl-6-[(1,1,1-trifluoro-2-methylpropan-2-yl)oxycarbonylamino]-2,3-dihydro-1,4-benzoxazin-2-yl]-2,2-dimethylpropanoic acid (PubChem CID 122638003) has the molecular formula C25H25F7N2O7S and a molecular weight of 630.54 g/mol. Its IUPAC name is 3-[(2S)-4-[4-fluoro-3-(trifluoromethyl)phenyl]sulfonyl-6-[(1,1,1-trifluoro-2-methylpropan-2-yl)oxycarbonylamino]-2,3-dihydro-1,4-benzoxazin-2-yl]-2,2-dimethylpropanoic acid.

Molecular Properties

• Compound Name: 3-[(2S)-4-[4-fluoro-3-(trifluoromethyl)phenyl]sulfonyl-6-[(1,1,1-trifluoro-2-methylpropan-2-yl)oxycarbonylamino]-2,3-dihydro-1,4-benzoxazin-2-yl]-2,2-dimethylpropanoic acid
• PubChem CID: 122638003
• Molecular Formula: C25H25F7N2O7S
• Molecular Weight: 630.54 g/mol
• Exact Mass: 630.13
• IUPAC Name: 3-[(2S)-4-[4-fluoro-3-(trifluoromethyl)phenyl]sulfonyl-6-[(1,1,1-trifluoro-2-methylpropan-2-yl)oxycarbonylamino]-2,3-dihydro-1,4-benzoxazin-2-yl]-2,2-dimethylpropanoic acid
• SMILES: CC(C)(C[C@H]1CN(S(=O)(=O)c2ccc(F)c(C(F)(F)F)c2)c2cc(NC(=O)OC(C)(C)C(F)(F)F)ccc2O1)C(=O)O
• InChI: InChI=1S/C25H25F7N2O7S/c1-22(2,20(35)36)11-14-12-34(42(38,39)15-6-7-17(26)16(10-15)24(27,28)29)18-9-13(5-8-19(18)40-14)33-21(37)41-23(3,4)25(30,31)32/h5-10,14H,11-12H2,1-4H3,(H,33,37)(H,35,36)/t14-/m0/s1
• InChIKey: MYJRMLQIXJDKAF-AWEZNQCLSA-N
• XLogP: 6.19
• TPSA: 122.24 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	630.54
LogP ≤ 5	6.19
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 3-[(2S)-4-[4-fluoro-3-(trifluoromethyl)phenyl]sulfonyl-6-[(1,1,1-trifluoro-2-methylpropan-2-yl)oxycarbonylamino]-2,3-dihydro-1,4-benzoxazin-2-yl]-2,2-dimethylpropanoic acid?

The IUPAC name of 3-[(2S)-4-[4-fluoro-3-(trifluoromethyl)phenyl]sulfonyl-6-[(1,1,1-trifluoro-2-methylpropan-2-yl)oxycarbonylamino]-2,3-dihydro-1,4-benzoxazin-2-yl]-2,2-dimethylpropanoic acid (CID 122638003) is 3-[(2S)-4-[4-fluoro-3-(trifluoromethyl)phenyl]sulfonyl-6-[(1,1,1-trifluoro-2-methylpropan-2-yl)oxycarbonylamino]-2,3-dihydro-1,4-benzoxazin-2-yl]-2,2-dimethylpropanoic acid.

What is the SMILES notation for 3-[(2S)-4-[4-fluoro-3-(trifluoromethyl)phenyl]sulfonyl-6-[(1,1,1-trifluoro-2-methylpropan-2-yl)oxycarbonylamino]-2,3-dihydro-1,4-benzoxazin-2-yl]-2,2-dimethylpropanoic acid?

The canonical SMILES for 3-[(2S)-4-[4-fluoro-3-(trifluoromethyl)phenyl]sulfonyl-6-[(1,1,1-trifluoro-2-methylpropan-2-yl)oxycarbonylamino]-2,3-dihydro-1,4-benzoxazin-2-yl]-2,2-dimethylpropanoic acid is CC(C)(C[C@H]1CN(S(=O)(=O)c2ccc(F)c(C(F)(F)F)c2)c2cc(NC(=O)OC(C)(C)C(F)(F)F)ccc2O1)C(=O)O.

What is the InChIKey of 3-[(2S)-4-[4-fluoro-3-(trifluoromethyl)phenyl]sulfonyl-6-[(1,1,1-trifluoro-2-methylpropan-2-yl)oxycarbonylamino]-2,3-dihydro-1,4-benzoxazin-2-yl]-2,2-dimethylpropanoic acid?

The InChIKey is MYJRMLQIXJDKAF-AWEZNQCLSA-N. The full InChI is InChI=1S/C25H25F7N2O7S/c1-22(2,20(35)36)11-14-12-34(42(38,39)15-6-7-17(26)16(10-15)24(27,28)29)18-9-13(5-8-19(18)40-14)33-21(37)41-23(3,4)25(30,31)32/h5-10,14H,11-12H2,1-4H3,(H,33,37)(H,35,36)/t14-/m0/s1.

What are the key properties of 3-[(2S)-4-[4-fluoro-3-(trifluoromethyl)phenyl]sulfonyl-6-[(1,1,1-trifluoro-2-methylpropan-2-yl)oxycarbonylamino]-2,3-dihydro-1,4-benzoxazin-2-yl]-2,2-dimethylpropanoic acid?

3-[(2S)-4-[4-fluoro-3-(trifluoromethyl)phenyl]sulfonyl-6-[(1,1,1-trifluoro-2-methylpropan-2-yl)oxycarbonylamino]-2,3-dihydro-1,4-benzoxazin-2-yl]-2,2-dimethylpropanoic acid has a molecular weight of 630.54 g/mol, XLogP of 6.19, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(2S)-4-[4-fluoro-3-(trifluoromethyl)phenyl]sulfonyl-6-[(1,1,1-trifluoro-2-methylpropan-2-yl)oxycarbonylamino]-2,3-dihydro-1,4-benzoxazin-2-yl]-2,2-dimethylpropanoic acid is sourced from PubChem (CID 122638003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).