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]propanoic acid

C23H21F7N2O7S — CID 118191735

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]propanoic acid
SMILESCC(C)(OC(=O)Nc1ccc2c(c1)N(S(=O)(=O)c1ccc(F)c(C(F)(F)F)c1)C[C@H](CCC(=O)O)O2)C(F)(F)F
InChIInChI=1S/C23H21F7N2O7S/c1-21(2,23(28,29)30)39-20(35)31-12-3-7-18-17(9-12)32(11-13(38-18)4-8-19(33)34)40(36,37)14-5-6-16(24)15(10-14)22(25,26)27/h3,5-7,9-10,13H,4,8,11H2,1-2H3,(H,31,35)(H,33,34)/t13-/m0/s1
InChIKeyWHVVNZCGWIUCPQ-ZDUSSCGKSA-N
MW602.48 g/mol
LogP5.55
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]propanoic 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]propanoic acid (PubChem CID 118191735) has the molecular formula C23H21F7N2O7S and a molecular weight of 602.48 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]propanoic 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]propanoic acid
PubChem CID118191735
Molecular FormulaC23H21F7N2O7S
Molecular Weight602.48 g/mol
Exact Mass602.10
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]propanoic acid
SMILESCC(C)(OC(=O)Nc1ccc2c(c1)N(S(=O)(=O)c1ccc(F)c(C(F)(F)F)c1)C[C@H](CCC(=O)O)O2)C(F)(F)F
InChIInChI=1S/C23H21F7N2O7S/c1-21(2,23(28,29)30)39-20(35)31-12-3-7-18-17(9-12)32(11-13(38-18)4-8-19(33)34)40(36,37)14-5-6-16(24)15(10-14)22(25,26)27/h3,5-7,9-10,13H,4,8,11H2,1-2H3,(H,31,35)(H,33,34)/t13-/m0/s1
InChIKeyWHVVNZCGWIUCPQ-ZDUSSCGKSA-N
XLogP5.55
TPSA122.24 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500602.48
LogP ≤ 55.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 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]propanoic acid with MolForge

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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]propanoic 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]propanoic acid (CID 118191735) 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]propanoic 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]propanoic 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]propanoic acid is CC(C)(OC(=O)Nc1ccc2c(c1)N(S(=O)(=O)c1ccc(F)c(C(F)(F)F)c1)C[C@H](CCC(=O)O)O2)C(F)(F)F.
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]propanoic acid?
The InChIKey is WHVVNZCGWIUCPQ-ZDUSSCGKSA-N. The full InChI is InChI=1S/C23H21F7N2O7S/c1-21(2,23(28,29)30)39-20(35)31-12-3-7-18-17(9-12)32(11-13(38-18)4-8-19(33)34)40(36,37)14-5-6-16(24)15(10-14)22(25,26)27/h3,5-7,9-10,13H,4,8,11H2,1-2H3,(H,31,35)(H,33,34)/t13-/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]propanoic 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]propanoic acid has a molecular weight of 602.48 g/mol, XLogP of 5.55, 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]propanoic acid is sourced from PubChem (CID 118191735), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).