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

C23H24F4N2O7S — CID 118191875

IUPAC3-[(2S)-4-(4-fluoro-3-methylphenyl)sulfonyl-6-[(1,1,1-trifluoro-2-methylpropan-2-yl)oxycarbonylamino]-2,3-dihydro-1,4-benzoxazin-2-yl]propanoic acid
SMILESCc1cc(S(=O)(=O)N2C[C@H](CCC(=O)O)Oc3ccc(NC(=O)OC(C)(C)C(F)(F)F)cc32)ccc1F
InChIInChI=1S/C23H24F4N2O7S/c1-13-10-16(6-7-17(13)24)37(33,34)29-12-15(5-9-20(30)31)35-19-8-4-14(11-18(19)29)28-21(32)36-22(2,3)23(25,26)27/h4,6-8,10-11,15H,5,9,12H2,1-3H3,(H,28,32)(H,30,31)/t15-/m0/s1
InChIKeyNYUNBXBARLSKHL-HNNXBMFYSA-N
MW548.51 g/mol
LogP4.84
Rot. Bonds7

About 3-[(2S)-4-(4-fluoro-3-methylphenyl)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-methylphenyl)sulfonyl-6-[(1,1,1-trifluoro-2-methylpropan-2-yl)oxycarbonylamino]-2,3-dihydro-1,4-benzoxazin-2-yl]propanoic acid (PubChem CID 118191875) has the molecular formula C23H24F4N2O7S and a molecular weight of 548.51 g/mol. Its IUPAC name is 3-[(2S)-4-(4-fluoro-3-methylphenyl)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-methylphenyl)sulfonyl-6-[(1,1,1-trifluoro-2-methylpropan-2-yl)oxycarbonylamino]-2,3-dihydro-1,4-benzoxazin-2-yl]propanoic acid
PubChem CID118191875
Molecular FormulaC23H24F4N2O7S
Molecular Weight548.51 g/mol
Exact Mass548.12
IUPAC Name3-[(2S)-4-(4-fluoro-3-methylphenyl)sulfonyl-6-[(1,1,1-trifluoro-2-methylpropan-2-yl)oxycarbonylamino]-2,3-dihydro-1,4-benzoxazin-2-yl]propanoic acid
SMILESCc1cc(S(=O)(=O)N2C[C@H](CCC(=O)O)Oc3ccc(NC(=O)OC(C)(C)C(F)(F)F)cc32)ccc1F
InChIInChI=1S/C23H24F4N2O7S/c1-13-10-16(6-7-17(13)24)37(33,34)29-12-15(5-9-20(30)31)35-19-8-4-14(11-18(19)29)28-21(32)36-22(2,3)23(25,26)27/h4,6-8,10-11,15H,5,9,12H2,1-3H3,(H,28,32)(H,30,31)/t15-/m0/s1
InChIKeyNYUNBXBARLSKHL-HNNXBMFYSA-N
XLogP4.84
TPSA122.24 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500548.51
LogP ≤ 54.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 3-[(2S)-4-(4-fluoro-3-methylphenyl)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)-4-(4-fluoro-3-methylphenyl)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-methylphenyl)sulfonyl-6-[(1,1,1-trifluoro-2-methylpropan-2-yl)oxycarbonylamino]-2,3-dihydro-1,4-benzoxazin-2-yl]propanoic acid (CID 118191875) is 3-[(2S)-4-(4-fluoro-3-methylphenyl)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-methylphenyl)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-methylphenyl)sulfonyl-6-[(1,1,1-trifluoro-2-methylpropan-2-yl)oxycarbonylamino]-2,3-dihydro-1,4-benzoxazin-2-yl]propanoic acid is Cc1cc(S(=O)(=O)N2C[C@H](CCC(=O)O)Oc3ccc(NC(=O)OC(C)(C)C(F)(F)F)cc32)ccc1F.
What is the InChIKey of 3-[(2S)-4-(4-fluoro-3-methylphenyl)sulfonyl-6-[(1,1,1-trifluoro-2-methylpropan-2-yl)oxycarbonylamino]-2,3-dihydro-1,4-benzoxazin-2-yl]propanoic acid?
The InChIKey is NYUNBXBARLSKHL-HNNXBMFYSA-N. The full InChI is InChI=1S/C23H24F4N2O7S/c1-13-10-16(6-7-17(13)24)37(33,34)29-12-15(5-9-20(30)31)35-19-8-4-14(11-18(19)29)28-21(32)36-22(2,3)23(25,26)27/h4,6-8,10-11,15H,5,9,12H2,1-3H3,(H,28,32)(H,30,31)/t15-/m0/s1.
What are the key properties of 3-[(2S)-4-(4-fluoro-3-methylphenyl)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-methylphenyl)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 548.51 g/mol, XLogP of 4.84, 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-methylphenyl)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 118191875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).