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

C24H25F5N2O8S — CID 118191657

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

(2S)-3-[(2S)-4-[3-(difluoromethoxy)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 118191657) has the molecular formula C24H25F5N2O8S and a molecular weight of 596.53 g/mol. Its IUPAC name is (2S)-3-[(2S)-4-[3-(difluoromethoxy)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 Name: (2S)-3-[(2S)-4-[3-(difluoromethoxy)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: 118191657
• Molecular Formula: C24H25F5N2O8S
• Molecular Weight: 596.53 g/mol
• Exact Mass: 596.13
• IUPAC Name: (2S)-3-[(2S)-4-[3-(difluoromethoxy)phenyl]sulfonyl-6-[(1,1,1-trifluoro-2-methylpropan-2-yl)oxycarbonylamino]-2,3-dihydro-1,4-benzoxazin-2-yl]-2-methylpropanoic acid
• SMILES: C[C@@H](C[C@H]1CN(S(=O)(=O)c2cccc(OC(F)F)c2)c2cc(NC(=O)OC(C)(C)C(F)(F)F)ccc2O1)C(=O)O
• InChI: InChI=1S/C24H25F5N2O8S/c1-13(20(32)33)9-16-12-31(40(35,36)17-6-4-5-15(11-17)38-21(25)26)18-10-14(7-8-19(18)37-16)30-22(34)39-23(2,3)24(27,28)29/h4-8,10-11,13,16,21H,9,12H2,1-3H3,(H,30,34)(H,32,33)/t13-,16-/m0/s1
• InChIKey: DIFGTRGZHWMUBC-BBRMVZONSA-N
• XLogP: 5.24
• TPSA: 131.47 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	596.53
LogP ≤ 5	5.24
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of (2S)-3-[(2S)-4-[3-(difluoromethoxy)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 (2S)-3-[(2S)-4-[3-(difluoromethoxy)phenyl]sulfonyl-6-[(1,1,1-trifluoro-2-methylpropan-2-yl)oxycarbonylamino]-2,3-dihydro-1,4-benzoxazin-2-yl]-2-methylpropanoic acid (CID 118191657) is (2S)-3-[(2S)-4-[3-(difluoromethoxy)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 (2S)-3-[(2S)-4-[3-(difluoromethoxy)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 (2S)-3-[(2S)-4-[3-(difluoromethoxy)phenyl]sulfonyl-6-[(1,1,1-trifluoro-2-methylpropan-2-yl)oxycarbonylamino]-2,3-dihydro-1,4-benzoxazin-2-yl]-2-methylpropanoic acid is C[C@@H](C[C@H]1CN(S(=O)(=O)c2cccc(OC(F)F)c2)c2cc(NC(=O)OC(C)(C)C(F)(F)F)ccc2O1)C(=O)O.

What is the InChIKey of (2S)-3-[(2S)-4-[3-(difluoromethoxy)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 DIFGTRGZHWMUBC-BBRMVZONSA-N. The full InChI is InChI=1S/C24H25F5N2O8S/c1-13(20(32)33)9-16-12-31(40(35,36)17-6-4-5-15(11-17)38-21(25)26)18-10-14(7-8-19(18)37-16)30-22(34)39-23(2,3)24(27,28)29/h4-8,10-11,13,16,21H,9,12H2,1-3H3,(H,30,34)(H,32,33)/t13-,16-/m0/s1.

What are the key properties of (2S)-3-[(2S)-4-[3-(difluoromethoxy)phenyl]sulfonyl-6-[(1,1,1-trifluoro-2-methylpropan-2-yl)oxycarbonylamino]-2,3-dihydro-1,4-benzoxazin-2-yl]-2-methylpropanoic acid?

(2S)-3-[(2S)-4-[3-(difluoromethoxy)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 596.53 g/mol, XLogP of 5.24, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-3-[(2S)-4-[3-(difluoromethoxy)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 118191657), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).