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-methylpropanoic acid

C24H23F7N2O7S — CID 118191863

IUPAC3-[(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-methylpropanoic acid
SMILESCC(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
InChIInChI=1S/C24H23F7N2O7S/c1-12(20(34)35)8-14-11-33(41(37,38)15-5-6-17(25)16(10-15)23(26,27)28)18-9-13(4-7-19(18)39-14)32-21(36)40-22(2,3)24(29,30)31/h4-7,9-10,12,14H,8,11H2,1-3H3,(H,32,36)(H,34,35)/t12?,14-/m0/s1
InChIKeyWGIVBJPJCFVWIG-PYMCNQPYSA-N
MW616.51 g/mol
LogP5.80
Rot. Bonds7

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-methylpropanoic 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-methylpropanoic acid (PubChem CID 118191863) has the molecular formula C24H23F7N2O7S and a molecular weight of 616.51 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-methylpropanoic acid.

Molecular Properties

Compound Name3-[(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-methylpropanoic acid
PubChem CID118191863
Molecular FormulaC24H23F7N2O7S
Molecular Weight616.51 g/mol
Exact Mass616.11
IUPAC Name3-[(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-methylpropanoic acid
SMILESCC(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
InChIInChI=1S/C24H23F7N2O7S/c1-12(20(34)35)8-14-11-33(41(37,38)15-5-6-17(25)16(10-15)23(26,27)28)18-9-13(4-7-19(18)39-14)32-21(36)40-22(2,3)24(29,30)31/h4-7,9-10,12,14H,8,11H2,1-3H3,(H,32,36)(H,34,35)/t12?,14-/m0/s1
InChIKeyWGIVBJPJCFVWIG-PYMCNQPYSA-N
XLogP5.80
TPSA122.24 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500616.51
LogP ≤ 55.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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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-methylpropanoic 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-methylpropanoic acid (CID 118191863) 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-methylpropanoic 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-methylpropanoic 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-methylpropanoic acid is CC(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-methylpropanoic acid?
The InChIKey is WGIVBJPJCFVWIG-PYMCNQPYSA-N. The full InChI is InChI=1S/C24H23F7N2O7S/c1-12(20(34)35)8-14-11-33(41(37,38)15-5-6-17(25)16(10-15)23(26,27)28)18-9-13(4-7-19(18)39-14)32-21(36)40-22(2,3)24(29,30)31/h4-7,9-10,12,14H,8,11H2,1-3H3,(H,32,36)(H,34,35)/t12?,14-/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-methylpropanoic 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-methylpropanoic acid has a molecular weight of 616.51 g/mol, XLogP of 5.80, 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-methylpropanoic acid is sourced from PubChem (CID 118191863), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).