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

C25H26F6N2O7S — CID 118191673

IUPAC2,2-dimethyl-3-[(2S)-4-[3-(trifluoromethyl)phenyl]sulfonyl-6-[(1,1,1-trifluoro-2-methylpropan-2-yl)oxycarbonylamino]-2,3-dihydro-1,4-benzoxazin-2-yl]propanoic acid
SMILESCC(C)(C[C@H]1CN(S(=O)(=O)c2cccc(C(F)(F)F)c2)c2cc(NC(=O)OC(C)(C)C(F)(F)F)ccc2O1)C(=O)O
InChIInChI=1S/C25H26F6N2O7S/c1-22(2,20(34)35)12-16-13-33(41(37,38)17-7-5-6-14(10-17)24(26,27)28)18-11-15(8-9-19(18)39-16)32-21(36)40-23(3,4)25(29,30)31/h5-11,16H,12-13H2,1-4H3,(H,32,36)(H,34,35)/t16-/m0/s1
InChIKeyMTNOTEQYBIVVAR-INIZCTEOSA-N
MW612.55 g/mol
LogP6.05
Rot. Bonds7

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

2,2-dimethyl-3-[(2S)-4-[3-(trifluoromethyl)phenyl]sulfonyl-6-[(1,1,1-trifluoro-2-methylpropan-2-yl)oxycarbonylamino]-2,3-dihydro-1,4-benzoxazin-2-yl]propanoic acid (PubChem CID 118191673) has the molecular formula C25H26F6N2O7S and a molecular weight of 612.55 g/mol. Its IUPAC name is 2,2-dimethyl-3-[(2S)-4-[3-(trifluoromethyl)phenyl]sulfonyl-6-[(1,1,1-trifluoro-2-methylpropan-2-yl)oxycarbonylamino]-2,3-dihydro-1,4-benzoxazin-2-yl]propanoic acid.

Molecular Properties

Compound Name2,2-dimethyl-3-[(2S)-4-[3-(trifluoromethyl)phenyl]sulfonyl-6-[(1,1,1-trifluoro-2-methylpropan-2-yl)oxycarbonylamino]-2,3-dihydro-1,4-benzoxazin-2-yl]propanoic acid
PubChem CID118191673
Molecular FormulaC25H26F6N2O7S
Molecular Weight612.55 g/mol
Exact Mass612.14
IUPAC Name2,2-dimethyl-3-[(2S)-4-[3-(trifluoromethyl)phenyl]sulfonyl-6-[(1,1,1-trifluoro-2-methylpropan-2-yl)oxycarbonylamino]-2,3-dihydro-1,4-benzoxazin-2-yl]propanoic acid
SMILESCC(C)(C[C@H]1CN(S(=O)(=O)c2cccc(C(F)(F)F)c2)c2cc(NC(=O)OC(C)(C)C(F)(F)F)ccc2O1)C(=O)O
InChIInChI=1S/C25H26F6N2O7S/c1-22(2,20(34)35)12-16-13-33(41(37,38)17-7-5-6-14(10-17)24(26,27)28)18-11-15(8-9-19(18)39-16)32-21(36)40-23(3,4)25(29,30)31/h5-11,16H,12-13H2,1-4H3,(H,32,36)(H,34,35)/t16-/m0/s1
InChIKeyMTNOTEQYBIVVAR-INIZCTEOSA-N
XLogP6.05
TPSA122.24 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500612.55
LogP ≤ 56.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 2,2-dimethyl-3-[(2S)-4-[3-(trifluoromethyl)phenyl]sulfonyl-6-[(1,1,1-trifluoro-2-methylpropan-2-yl)oxycarbonylamino]-2,3-dihydro-1,4-benzoxazin-2-yl]propanoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2,2-dimethyl-3-[(2S)-4-[3-(trifluoromethyl)phenyl]sulfonyl-6-[(1,1,1-trifluoro-2-methylpropan-2-yl)oxycarbonylamino]-2,3-dihydro-1,4-benzoxazin-2-yl]propanoic acid?
The IUPAC name of 2,2-dimethyl-3-[(2S)-4-[3-(trifluoromethyl)phenyl]sulfonyl-6-[(1,1,1-trifluoro-2-methylpropan-2-yl)oxycarbonylamino]-2,3-dihydro-1,4-benzoxazin-2-yl]propanoic acid (CID 118191673) is 2,2-dimethyl-3-[(2S)-4-[3-(trifluoromethyl)phenyl]sulfonyl-6-[(1,1,1-trifluoro-2-methylpropan-2-yl)oxycarbonylamino]-2,3-dihydro-1,4-benzoxazin-2-yl]propanoic acid.
What is the SMILES notation for 2,2-dimethyl-3-[(2S)-4-[3-(trifluoromethyl)phenyl]sulfonyl-6-[(1,1,1-trifluoro-2-methylpropan-2-yl)oxycarbonylamino]-2,3-dihydro-1,4-benzoxazin-2-yl]propanoic acid?
The canonical SMILES for 2,2-dimethyl-3-[(2S)-4-[3-(trifluoromethyl)phenyl]sulfonyl-6-[(1,1,1-trifluoro-2-methylpropan-2-yl)oxycarbonylamino]-2,3-dihydro-1,4-benzoxazin-2-yl]propanoic acid is CC(C)(C[C@H]1CN(S(=O)(=O)c2cccc(C(F)(F)F)c2)c2cc(NC(=O)OC(C)(C)C(F)(F)F)ccc2O1)C(=O)O.
What is the InChIKey of 2,2-dimethyl-3-[(2S)-4-[3-(trifluoromethyl)phenyl]sulfonyl-6-[(1,1,1-trifluoro-2-methylpropan-2-yl)oxycarbonylamino]-2,3-dihydro-1,4-benzoxazin-2-yl]propanoic acid?
The InChIKey is MTNOTEQYBIVVAR-INIZCTEOSA-N. The full InChI is InChI=1S/C25H26F6N2O7S/c1-22(2,20(34)35)12-16-13-33(41(37,38)17-7-5-6-14(10-17)24(26,27)28)18-11-15(8-9-19(18)39-16)32-21(36)40-23(3,4)25(29,30)31/h5-11,16H,12-13H2,1-4H3,(H,32,36)(H,34,35)/t16-/m0/s1.
What are the key properties of 2,2-dimethyl-3-[(2S)-4-[3-(trifluoromethyl)phenyl]sulfonyl-6-[(1,1,1-trifluoro-2-methylpropan-2-yl)oxycarbonylamino]-2,3-dihydro-1,4-benzoxazin-2-yl]propanoic acid?
2,2-dimethyl-3-[(2S)-4-[3-(trifluoromethyl)phenyl]sulfonyl-6-[(1,1,1-trifluoro-2-methylpropan-2-yl)oxycarbonylamino]-2,3-dihydro-1,4-benzoxazin-2-yl]propanoic acid has a molecular weight of 612.55 g/mol, XLogP of 6.05, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dimethyl-3-[(2S)-4-[3-(trifluoromethyl)phenyl]sulfonyl-6-[(1,1,1-trifluoro-2-methylpropan-2-yl)oxycarbonylamino]-2,3-dihydro-1,4-benzoxazin-2-yl]propanoic acid is sourced from PubChem (CID 118191673), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).