(2S)-2-[[(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]methyl]butanoic acid

C25H25F7N2O7S — CID 118191854

IUPAC(2S)-2-[[(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]methyl]butanoic acid
SMILESCC[C@@H](C[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)C(=O)O
InChIInChI=1S/C25H25F7N2O7S/c1-4-13(21(35)36)9-15-12-34(42(38,39)16-6-7-18(26)17(11-16)24(27,28)29)19-10-14(5-8-20(19)40-15)33-22(37)41-23(2,3)25(30,31)32/h5-8,10-11,13,15H,4,9,12H2,1-3H3,(H,33,37)(H,35,36)/t13-,15-/m0/s1
InChIKeyPWIBWAJYLHWBSW-ZFWWWQNUSA-N
MW630.54 g/mol
LogP6.19
Rot. Bonds8

About (2S)-2-[[(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]methyl]butanoic acid

(2S)-2-[[(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]methyl]butanoic acid (PubChem CID 118191854) has the molecular formula C25H25F7N2O7S and a molecular weight of 630.54 g/mol. Its IUPAC name is (2S)-2-[[(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]methyl]butanoic acid.

Molecular Properties

Compound Name(2S)-2-[[(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]methyl]butanoic acid
PubChem CID118191854
Molecular FormulaC25H25F7N2O7S
Molecular Weight630.54 g/mol
Exact Mass630.13
IUPAC Name(2S)-2-[[(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]methyl]butanoic acid
SMILESCC[C@@H](C[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)C(=O)O
InChIInChI=1S/C25H25F7N2O7S/c1-4-13(21(35)36)9-15-12-34(42(38,39)16-6-7-18(26)17(11-16)24(27,28)29)19-10-14(5-8-20(19)40-15)33-22(37)41-23(2,3)25(30,31)32/h5-8,10-11,13,15H,4,9,12H2,1-3H3,(H,33,37)(H,35,36)/t13-,15-/m0/s1
InChIKeyPWIBWAJYLHWBSW-ZFWWWQNUSA-N
XLogP6.19
TPSA122.24 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500630.54
LogP ≤ 56.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze (2S)-2-[[(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]methyl]butanoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(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]methyl]butanoic acid?
The IUPAC name of (2S)-2-[[(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]methyl]butanoic acid (CID 118191854) is (2S)-2-[[(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]methyl]butanoic acid.
What is the SMILES notation for (2S)-2-[[(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]methyl]butanoic acid?
The canonical SMILES for (2S)-2-[[(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]methyl]butanoic acid is CC[C@@H](C[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)C(=O)O.
What is the InChIKey of (2S)-2-[[(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]methyl]butanoic acid?
The InChIKey is PWIBWAJYLHWBSW-ZFWWWQNUSA-N. The full InChI is InChI=1S/C25H25F7N2O7S/c1-4-13(21(35)36)9-15-12-34(42(38,39)16-6-7-18(26)17(11-16)24(27,28)29)19-10-14(5-8-20(19)40-15)33-22(37)41-23(2,3)25(30,31)32/h5-8,10-11,13,15H,4,9,12H2,1-3H3,(H,33,37)(H,35,36)/t13-,15-/m0/s1.
What are the key properties of (2S)-2-[[(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]methyl]butanoic acid?
(2S)-2-[[(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]methyl]butanoic acid has a molecular weight of 630.54 g/mol, XLogP of 6.19, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[(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]methyl]butanoic acid is sourced from PubChem (CID 118191854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).