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

C24H26F4N2O8S — CID 118191670

IUPAC(2S)-3-[(2S)-4-(4-fluoro-3-methoxyphenyl)sulfonyl-6-[(1,1,1-trifluoro-2-methylpropan-2-yl)oxycarbonylamino]-2,3-dihydro-1,4-benzoxazin-2-yl]-2-methylpropanoic acid
SMILESCOc1cc(S(=O)(=O)N2C[C@H](C[C@H](C)C(=O)O)Oc3ccc(NC(=O)OC(C)(C)C(F)(F)F)cc32)ccc1F
InChIInChI=1S/C24H26F4N2O8S/c1-13(21(31)32)9-15-12-30(39(34,35)16-6-7-17(25)20(11-16)36-4)18-10-14(5-8-19(18)37-15)29-22(33)38-23(2,3)24(26,27)28/h5-8,10-11,13,15H,9,12H2,1-4H3,(H,29,33)(H,31,32)/t13-,15-/m0/s1
InChIKeyPTBCSGKNGDYTQO-ZFWWWQNUSA-N
MW578.54 g/mol
LogP4.79
Rot. Bonds8

About (2S)-3-[(2S)-4-(4-fluoro-3-methoxyphenyl)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-(4-fluoro-3-methoxyphenyl)sulfonyl-6-[(1,1,1-trifluoro-2-methylpropan-2-yl)oxycarbonylamino]-2,3-dihydro-1,4-benzoxazin-2-yl]-2-methylpropanoic acid (PubChem CID 118191670) has the molecular formula C24H26F4N2O8S and a molecular weight of 578.54 g/mol. Its IUPAC name is (2S)-3-[(2S)-4-(4-fluoro-3-methoxyphenyl)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-(4-fluoro-3-methoxyphenyl)sulfonyl-6-[(1,1,1-trifluoro-2-methylpropan-2-yl)oxycarbonylamino]-2,3-dihydro-1,4-benzoxazin-2-yl]-2-methylpropanoic acid
PubChem CID118191670
Molecular FormulaC24H26F4N2O8S
Molecular Weight578.54 g/mol
Exact Mass578.13
IUPAC Name(2S)-3-[(2S)-4-(4-fluoro-3-methoxyphenyl)sulfonyl-6-[(1,1,1-trifluoro-2-methylpropan-2-yl)oxycarbonylamino]-2,3-dihydro-1,4-benzoxazin-2-yl]-2-methylpropanoic acid
SMILESCOc1cc(S(=O)(=O)N2C[C@H](C[C@H](C)C(=O)O)Oc3ccc(NC(=O)OC(C)(C)C(F)(F)F)cc32)ccc1F
InChIInChI=1S/C24H26F4N2O8S/c1-13(21(31)32)9-15-12-30(39(34,35)16-6-7-17(25)20(11-16)36-4)18-10-14(5-8-19(18)37-15)29-22(33)38-23(2,3)24(26,27)28/h5-8,10-11,13,15H,9,12H2,1-4H3,(H,29,33)(H,31,32)/t13-,15-/m0/s1
InChIKeyPTBCSGKNGDYTQO-ZFWWWQNUSA-N
XLogP4.79
TPSA131.47 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500578.54
LogP ≤ 54.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze (2S)-3-[(2S)-4-(4-fluoro-3-methoxyphenyl)sulfonyl-6-[(1,1,1-trifluoro-2-methylpropan-2-yl)oxycarbonylamino]-2,3-dihydro-1,4-benzoxazin-2-yl]-2-methylpropanoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S)-3-[(2S)-4-(4-fluoro-3-methoxyphenyl)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-(4-fluoro-3-methoxyphenyl)sulfonyl-6-[(1,1,1-trifluoro-2-methylpropan-2-yl)oxycarbonylamino]-2,3-dihydro-1,4-benzoxazin-2-yl]-2-methylpropanoic acid (CID 118191670) is (2S)-3-[(2S)-4-(4-fluoro-3-methoxyphenyl)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-(4-fluoro-3-methoxyphenyl)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-(4-fluoro-3-methoxyphenyl)sulfonyl-6-[(1,1,1-trifluoro-2-methylpropan-2-yl)oxycarbonylamino]-2,3-dihydro-1,4-benzoxazin-2-yl]-2-methylpropanoic acid is COc1cc(S(=O)(=O)N2C[C@H](C[C@H](C)C(=O)O)Oc3ccc(NC(=O)OC(C)(C)C(F)(F)F)cc32)ccc1F.
What is the InChIKey of (2S)-3-[(2S)-4-(4-fluoro-3-methoxyphenyl)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 PTBCSGKNGDYTQO-ZFWWWQNUSA-N. The full InChI is InChI=1S/C24H26F4N2O8S/c1-13(21(31)32)9-15-12-30(39(34,35)16-6-7-17(25)20(11-16)36-4)18-10-14(5-8-19(18)37-15)29-22(33)38-23(2,3)24(26,27)28/h5-8,10-11,13,15H,9,12H2,1-4H3,(H,29,33)(H,31,32)/t13-,15-/m0/s1.
What are the key properties of (2S)-3-[(2S)-4-(4-fluoro-3-methoxyphenyl)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-(4-fluoro-3-methoxyphenyl)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 578.54 g/mol, XLogP of 4.79, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-[(2S)-4-(4-fluoro-3-methoxyphenyl)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 118191670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).