3-[(2S)-4-(2,4-difluoro-5-methylphenyl)sulfonyl-6-[(1,1,1-trifluoro-2-methylpropan-2-yl)oxycarbonylamino]-2,3-dihydro-1,4-benzoxazin-2-yl]propanoic acid

C23H23F5N2O7S — CID 118191892

IUPAC3-[(2S)-4-(2,4-difluoro-5-methylphenyl)sulfonyl-6-[(1,1,1-trifluoro-2-methylpropan-2-yl)oxycarbonylamino]-2,3-dihydro-1,4-benzoxazin-2-yl]propanoic acid
SMILESCc1cc(S(=O)(=O)N2C[C@H](CCC(=O)O)Oc3ccc(NC(=O)OC(C)(C)C(F)(F)F)cc32)c(F)cc1F
InChIInChI=1S/C23H23F5N2O7S/c1-12-8-19(16(25)10-15(12)24)38(34,35)30-11-14(5-7-20(31)32)36-18-6-4-13(9-17(18)30)29-21(33)37-22(2,3)23(26,27)28/h4,6,8-10,14H,5,7,11H2,1-3H3,(H,29,33)(H,31,32)/t14-/m0/s1
InChIKeyDIDBSMVAMXZCIO-AWEZNQCLSA-N
MW566.50 g/mol
LogP4.98
Rot. Bonds7

About 3-[(2S)-4-(2,4-difluoro-5-methylphenyl)sulfonyl-6-[(1,1,1-trifluoro-2-methylpropan-2-yl)oxycarbonylamino]-2,3-dihydro-1,4-benzoxazin-2-yl]propanoic acid

3-[(2S)-4-(2,4-difluoro-5-methylphenyl)sulfonyl-6-[(1,1,1-trifluoro-2-methylpropan-2-yl)oxycarbonylamino]-2,3-dihydro-1,4-benzoxazin-2-yl]propanoic acid (PubChem CID 118191892) has the molecular formula C23H23F5N2O7S and a molecular weight of 566.50 g/mol. Its IUPAC name is 3-[(2S)-4-(2,4-difluoro-5-methylphenyl)sulfonyl-6-[(1,1,1-trifluoro-2-methylpropan-2-yl)oxycarbonylamino]-2,3-dihydro-1,4-benzoxazin-2-yl]propanoic acid.

Molecular Properties

Compound Name3-[(2S)-4-(2,4-difluoro-5-methylphenyl)sulfonyl-6-[(1,1,1-trifluoro-2-methylpropan-2-yl)oxycarbonylamino]-2,3-dihydro-1,4-benzoxazin-2-yl]propanoic acid
PubChem CID118191892
Molecular FormulaC23H23F5N2O7S
Molecular Weight566.50 g/mol
Exact Mass566.11
IUPAC Name3-[(2S)-4-(2,4-difluoro-5-methylphenyl)sulfonyl-6-[(1,1,1-trifluoro-2-methylpropan-2-yl)oxycarbonylamino]-2,3-dihydro-1,4-benzoxazin-2-yl]propanoic acid
SMILESCc1cc(S(=O)(=O)N2C[C@H](CCC(=O)O)Oc3ccc(NC(=O)OC(C)(C)C(F)(F)F)cc32)c(F)cc1F
InChIInChI=1S/C23H23F5N2O7S/c1-12-8-19(16(25)10-15(12)24)38(34,35)30-11-14(5-7-20(31)32)36-18-6-4-13(9-17(18)30)29-21(33)37-22(2,3)23(26,27)28/h4,6,8-10,14H,5,7,11H2,1-3H3,(H,29,33)(H,31,32)/t14-/m0/s1
InChIKeyDIDBSMVAMXZCIO-AWEZNQCLSA-N
XLogP4.98
TPSA122.24 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500566.50
LogP ≤ 54.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-[(2S)-4-(2,4-difluoro-5-methylphenyl)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 3-[(2S)-4-(2,4-difluoro-5-methylphenyl)sulfonyl-6-[(1,1,1-trifluoro-2-methylpropan-2-yl)oxycarbonylamino]-2,3-dihydro-1,4-benzoxazin-2-yl]propanoic acid (CID 118191892) is 3-[(2S)-4-(2,4-difluoro-5-methylphenyl)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 3-[(2S)-4-(2,4-difluoro-5-methylphenyl)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 3-[(2S)-4-(2,4-difluoro-5-methylphenyl)sulfonyl-6-[(1,1,1-trifluoro-2-methylpropan-2-yl)oxycarbonylamino]-2,3-dihydro-1,4-benzoxazin-2-yl]propanoic acid is Cc1cc(S(=O)(=O)N2C[C@H](CCC(=O)O)Oc3ccc(NC(=O)OC(C)(C)C(F)(F)F)cc32)c(F)cc1F.
What is the InChIKey of 3-[(2S)-4-(2,4-difluoro-5-methylphenyl)sulfonyl-6-[(1,1,1-trifluoro-2-methylpropan-2-yl)oxycarbonylamino]-2,3-dihydro-1,4-benzoxazin-2-yl]propanoic acid?
The InChIKey is DIDBSMVAMXZCIO-AWEZNQCLSA-N. The full InChI is InChI=1S/C23H23F5N2O7S/c1-12-8-19(16(25)10-15(12)24)38(34,35)30-11-14(5-7-20(31)32)36-18-6-4-13(9-17(18)30)29-21(33)37-22(2,3)23(26,27)28/h4,6,8-10,14H,5,7,11H2,1-3H3,(H,29,33)(H,31,32)/t14-/m0/s1.
What are the key properties of 3-[(2S)-4-(2,4-difluoro-5-methylphenyl)sulfonyl-6-[(1,1,1-trifluoro-2-methylpropan-2-yl)oxycarbonylamino]-2,3-dihydro-1,4-benzoxazin-2-yl]propanoic acid?
3-[(2S)-4-(2,4-difluoro-5-methylphenyl)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 566.50 g/mol, XLogP of 4.98, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2S)-4-(2,4-difluoro-5-methylphenyl)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 118191892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).