3-[(2S,3R)-3-methyl-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

C24H24F6N2O7S — CID 118191574

IUPAC3-[(2S,3R)-3-methyl-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
SMILESC[C@@H]1[C@H](CCC(=O)O)Oc2ccc(NC(=O)OC(C)(C)C(F)(F)F)cc2N1S(=O)(=O)c1cccc(C(F)(F)F)c1
InChIInChI=1S/C24H24F6N2O7S/c1-13-18(9-10-20(33)34)38-19-8-7-15(31-21(35)39-22(2,3)24(28,29)30)12-17(19)32(13)40(36,37)16-6-4-5-14(11-16)23(25,26)27/h4-8,11-13,18H,9-10H2,1-3H3,(H,31,35)(H,33,34)/t13-,18+/m1/s1
InChIKeyUNGZZEQWLAMTKW-ACJLOTCBSA-N
MW598.52 g/mol
LogP5.80
Rot. Bonds7

About 3-[(2S,3R)-3-methyl-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

3-[(2S,3R)-3-methyl-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 118191574) has the molecular formula C24H24F6N2O7S and a molecular weight of 598.52 g/mol. Its IUPAC name is 3-[(2S,3R)-3-methyl-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 Name3-[(2S,3R)-3-methyl-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 CID118191574
Molecular FormulaC24H24F6N2O7S
Molecular Weight598.52 g/mol
Exact Mass598.12
IUPAC Name3-[(2S,3R)-3-methyl-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
SMILESC[C@@H]1[C@H](CCC(=O)O)Oc2ccc(NC(=O)OC(C)(C)C(F)(F)F)cc2N1S(=O)(=O)c1cccc(C(F)(F)F)c1
InChIInChI=1S/C24H24F6N2O7S/c1-13-18(9-10-20(33)34)38-19-8-7-15(31-21(35)39-22(2,3)24(28,29)30)12-17(19)32(13)40(36,37)16-6-4-5-14(11-16)23(25,26)27/h4-8,11-13,18H,9-10H2,1-3H3,(H,31,35)(H,33,34)/t13-,18+/m1/s1
InChIKeyUNGZZEQWLAMTKW-ACJLOTCBSA-N
XLogP5.80
TPSA122.24 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500598.52
LogP ≤ 55.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 3-[(2S,3R)-3-methyl-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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-[(2S,3R)-3-methyl-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 3-[(2S,3R)-3-methyl-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 118191574) is 3-[(2S,3R)-3-methyl-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 3-[(2S,3R)-3-methyl-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 3-[(2S,3R)-3-methyl-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 C[C@@H]1[C@H](CCC(=O)O)Oc2ccc(NC(=O)OC(C)(C)C(F)(F)F)cc2N1S(=O)(=O)c1cccc(C(F)(F)F)c1.
What is the InChIKey of 3-[(2S,3R)-3-methyl-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 UNGZZEQWLAMTKW-ACJLOTCBSA-N. The full InChI is InChI=1S/C24H24F6N2O7S/c1-13-18(9-10-20(33)34)38-19-8-7-15(31-21(35)39-22(2,3)24(28,29)30)12-17(19)32(13)40(36,37)16-6-4-5-14(11-16)23(25,26)27/h4-8,11-13,18H,9-10H2,1-3H3,(H,31,35)(H,33,34)/t13-,18+/m1/s1.
What are the key properties of 3-[(2S,3R)-3-methyl-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?
3-[(2S,3R)-3-methyl-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 598.52 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,3R)-3-methyl-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 118191574), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).