(3R)-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]butanoic acid

C24H23F7N2O7S — CID 118191761

IUPAC(3R)-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]butanoic acid
SMILESC[C@H](CC(=O)O)[C@H]1CN(S(=O)(=O)c2ccc(F)c(C(F)(F)F)c2)c2cc(NC(=O)OC(C)(C)C(F)(F)F)ccc2O1
InChIInChI=1S/C24H23F7N2O7S/c1-12(8-20(34)35)19-11-33(41(37,38)14-5-6-16(25)15(10-14)23(26,27)28)17-9-13(4-7-18(17)39-19)32-21(36)40-22(2,3)24(29,30)31/h4-7,9-10,12,19H,8,11H2,1-3H3,(H,32,36)(H,34,35)/t12-,19-/m1/s1
InChIKeyOFRDMOKUOGXHFL-CWTRNNRKSA-N
MW616.51 g/mol
LogP5.80
Rot. Bonds7

About (3R)-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]butanoic acid

(3R)-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]butanoic acid (PubChem CID 118191761) has the molecular formula C24H23F7N2O7S and a molecular weight of 616.51 g/mol. Its IUPAC name is (3R)-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]butanoic acid.

Molecular Properties

Compound Name(3R)-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]butanoic acid
PubChem CID118191761
Molecular FormulaC24H23F7N2O7S
Molecular Weight616.51 g/mol
Exact Mass616.11
IUPAC Name(3R)-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]butanoic acid
SMILESC[C@H](CC(=O)O)[C@H]1CN(S(=O)(=O)c2ccc(F)c(C(F)(F)F)c2)c2cc(NC(=O)OC(C)(C)C(F)(F)F)ccc2O1
InChIInChI=1S/C24H23F7N2O7S/c1-12(8-20(34)35)19-11-33(41(37,38)14-5-6-16(25)15(10-14)23(26,27)28)17-9-13(4-7-18(17)39-19)32-21(36)40-22(2,3)24(29,30)31/h4-7,9-10,12,19H,8,11H2,1-3H3,(H,32,36)(H,34,35)/t12-,19-/m1/s1
InChIKeyOFRDMOKUOGXHFL-CWTRNNRKSA-N
XLogP5.80
TPSA122.24 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500616.51
LogP ≤ 55.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (3R)-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]butanoic acid?
The IUPAC name of (3R)-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]butanoic acid (CID 118191761) is (3R)-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]butanoic acid.
What is the SMILES notation for (3R)-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]butanoic acid?
The canonical SMILES for (3R)-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]butanoic acid is C[C@H](CC(=O)O)[C@H]1CN(S(=O)(=O)c2ccc(F)c(C(F)(F)F)c2)c2cc(NC(=O)OC(C)(C)C(F)(F)F)ccc2O1.
What is the InChIKey of (3R)-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]butanoic acid?
The InChIKey is OFRDMOKUOGXHFL-CWTRNNRKSA-N. The full InChI is InChI=1S/C24H23F7N2O7S/c1-12(8-20(34)35)19-11-33(41(37,38)14-5-6-16(25)15(10-14)23(26,27)28)17-9-13(4-7-18(17)39-19)32-21(36)40-22(2,3)24(29,30)31/h4-7,9-10,12,19H,8,11H2,1-3H3,(H,32,36)(H,34,35)/t12-,19-/m1/s1.
What are the key properties of (3R)-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]butanoic acid?
(3R)-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]butanoic acid has a molecular weight of 616.51 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 (3R)-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]butanoic acid is sourced from PubChem (CID 118191761), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).