(2R)-2-methyl-3-[(2S)-4-[3-(trifluoromethoxy)phenyl]sulfonyl-6-[(1,1,1-trifluoro-2-methylpropan-2-yl)oxycarbonylamino]-2,3-dihydro-1,4-benzoxazin-2-yl]propanoic acid

C24H24F6N2O8S — CID 118191671

IUPAC(2R)-2-methyl-3-[(2S)-4-[3-(trifluoromethoxy)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](C[C@H]1CN(S(=O)(=O)c2cccc(OC(F)(F)F)c2)c2cc(NC(=O)OC(C)(C)C(F)(F)F)ccc2O1)C(=O)O
InChIInChI=1S/C24H24F6N2O8S/c1-13(20(33)34)9-16-12-32(41(36,37)17-6-4-5-15(11-17)39-24(28,29)30)18-10-14(7-8-19(18)38-16)31-21(35)40-22(2,3)23(25,26)27/h4-8,10-11,13,16H,9,12H2,1-3H3,(H,31,35)(H,33,34)/t13-,16+/m1/s1
InChIKeyUQHQELLNHSZXAX-CJNGLKHVSA-N
MW614.52 g/mol
LogP5.54
Rot. Bonds8

About (2R)-2-methyl-3-[(2S)-4-[3-(trifluoromethoxy)phenyl]sulfonyl-6-[(1,1,1-trifluoro-2-methylpropan-2-yl)oxycarbonylamino]-2,3-dihydro-1,4-benzoxazin-2-yl]propanoic acid

(2R)-2-methyl-3-[(2S)-4-[3-(trifluoromethoxy)phenyl]sulfonyl-6-[(1,1,1-trifluoro-2-methylpropan-2-yl)oxycarbonylamino]-2,3-dihydro-1,4-benzoxazin-2-yl]propanoic acid (PubChem CID 118191671) has the molecular formula C24H24F6N2O8S and a molecular weight of 614.52 g/mol. Its IUPAC name is (2R)-2-methyl-3-[(2S)-4-[3-(trifluoromethoxy)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 Name(2R)-2-methyl-3-[(2S)-4-[3-(trifluoromethoxy)phenyl]sulfonyl-6-[(1,1,1-trifluoro-2-methylpropan-2-yl)oxycarbonylamino]-2,3-dihydro-1,4-benzoxazin-2-yl]propanoic acid
PubChem CID118191671
Molecular FormulaC24H24F6N2O8S
Molecular Weight614.52 g/mol
Exact Mass614.12
IUPAC Name(2R)-2-methyl-3-[(2S)-4-[3-(trifluoromethoxy)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](C[C@H]1CN(S(=O)(=O)c2cccc(OC(F)(F)F)c2)c2cc(NC(=O)OC(C)(C)C(F)(F)F)ccc2O1)C(=O)O
InChIInChI=1S/C24H24F6N2O8S/c1-13(20(33)34)9-16-12-32(41(36,37)17-6-4-5-15(11-17)39-24(28,29)30)18-10-14(7-8-19(18)38-16)31-21(35)40-22(2,3)23(25,26)27/h4-8,10-11,13,16H,9,12H2,1-3H3,(H,31,35)(H,33,34)/t13-,16+/m1/s1
InChIKeyUQHQELLNHSZXAX-CJNGLKHVSA-N
XLogP5.54
TPSA131.47 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500614.52
LogP ≤ 55.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze (2R)-2-methyl-3-[(2S)-4-[3-(trifluoromethoxy)phenyl]sulfonyl-6-[(1,1,1-trifluoro-2-methylpropan-2-yl)oxycarbonylamino]-2,3-dihydro-1,4-benzoxazin-2-yl]propanoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2R)-2-methyl-3-[(2S)-4-[3-(trifluoromethoxy)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 (2R)-2-methyl-3-[(2S)-4-[3-(trifluoromethoxy)phenyl]sulfonyl-6-[(1,1,1-trifluoro-2-methylpropan-2-yl)oxycarbonylamino]-2,3-dihydro-1,4-benzoxazin-2-yl]propanoic acid (CID 118191671) is (2R)-2-methyl-3-[(2S)-4-[3-(trifluoromethoxy)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 (2R)-2-methyl-3-[(2S)-4-[3-(trifluoromethoxy)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 (2R)-2-methyl-3-[(2S)-4-[3-(trifluoromethoxy)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](C[C@H]1CN(S(=O)(=O)c2cccc(OC(F)(F)F)c2)c2cc(NC(=O)OC(C)(C)C(F)(F)F)ccc2O1)C(=O)O.
What is the InChIKey of (2R)-2-methyl-3-[(2S)-4-[3-(trifluoromethoxy)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 UQHQELLNHSZXAX-CJNGLKHVSA-N. The full InChI is InChI=1S/C24H24F6N2O8S/c1-13(20(33)34)9-16-12-32(41(36,37)17-6-4-5-15(11-17)39-24(28,29)30)18-10-14(7-8-19(18)38-16)31-21(35)40-22(2,3)23(25,26)27/h4-8,10-11,13,16H,9,12H2,1-3H3,(H,31,35)(H,33,34)/t13-,16+/m1/s1.
What are the key properties of (2R)-2-methyl-3-[(2S)-4-[3-(trifluoromethoxy)phenyl]sulfonyl-6-[(1,1,1-trifluoro-2-methylpropan-2-yl)oxycarbonylamino]-2,3-dihydro-1,4-benzoxazin-2-yl]propanoic acid?
(2R)-2-methyl-3-[(2S)-4-[3-(trifluoromethoxy)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 614.52 g/mol, XLogP of 5.54, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-methyl-3-[(2S)-4-[3-(trifluoromethoxy)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 118191671), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).