3-[(3S)-1-(4-fluoro-3-methoxyphenyl)sulfonyl-7-[(1,1,1-trifluoro-2-methylpropan-2-yl)oxycarbonylamino]-3,4-dihydro-2H-quinolin-3-yl]propanoic acid

C24H26F4N2O7S — CID 118187539

About 3-[(3S)-1-(4-fluoro-3-methoxyphenyl)sulfonyl-7-[(1,1,1-trifluoro-2-methylpropan-2-yl)oxycarbonylamino]-3,4-dihydro-2H-quinolin-3-yl]propanoic acid

3-[(3S)-1-(4-fluoro-3-methoxyphenyl)sulfonyl-7-[(1,1,1-trifluoro-2-methylpropan-2-yl)oxycarbonylamino]-3,4-dihydro-2H-quinolin-3-yl]propanoic acid (PubChem CID 118187539) has the molecular formula C24H26F4N2O7S and a molecular weight of 562.54 g/mol. Its IUPAC name is 3-[(3S)-1-(4-fluoro-3-methoxyphenyl)sulfonyl-7-[(1,1,1-trifluoro-2-methylpropan-2-yl)oxycarbonylamino]-3,4-dihydro-2H-quinolin-3-yl]propanoic acid.

Molecular Properties

• Compound Name: 3-[(3S)-1-(4-fluoro-3-methoxyphenyl)sulfonyl-7-[(1,1,1-trifluoro-2-methylpropan-2-yl)oxycarbonylamino]-3,4-dihydro-2H-quinolin-3-yl]propanoic acid
• PubChem CID: 118187539
• Molecular Formula: C24H26F4N2O7S
• Molecular Weight: 562.54 g/mol
• Exact Mass: 562.14
• IUPAC Name: 3-[(3S)-1-(4-fluoro-3-methoxyphenyl)sulfonyl-7-[(1,1,1-trifluoro-2-methylpropan-2-yl)oxycarbonylamino]-3,4-dihydro-2H-quinolin-3-yl]propanoic acid
• SMILES: COc1cc(S(=O)(=O)N2C[C@@H](CCC(=O)O)Cc3ccc(NC(=O)OC(C)(C)C(F)(F)F)cc32)ccc1F
• InChI: InChI=1S/C24H26F4N2O7S/c1-23(2,24(26,27)28)37-22(33)29-16-6-5-15-10-14(4-9-21(31)32)13-30(19(15)11-16)38(34,35)17-7-8-18(25)20(12-17)36-3/h5-8,11-12,14H,4,9-10,13H2,1-3H3,(H,29,33)(H,31,32)/t14-/m0/s1
• InChIKey: VPALZSDNWAYHGC-AWEZNQCLSA-N
• XLogP: 4.96
• TPSA: 122.24 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	562.54
LogP ≤ 5	4.96
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 3-[(3S)-1-(4-fluoro-3-methoxyphenyl)sulfonyl-7-[(1,1,1-trifluoro-2-methylpropan-2-yl)oxycarbonylamino]-3,4-dihydro-2H-quinolin-3-yl]propanoic acid?

The IUPAC name of 3-[(3S)-1-(4-fluoro-3-methoxyphenyl)sulfonyl-7-[(1,1,1-trifluoro-2-methylpropan-2-yl)oxycarbonylamino]-3,4-dihydro-2H-quinolin-3-yl]propanoic acid (CID 118187539) is 3-[(3S)-1-(4-fluoro-3-methoxyphenyl)sulfonyl-7-[(1,1,1-trifluoro-2-methylpropan-2-yl)oxycarbonylamino]-3,4-dihydro-2H-quinolin-3-yl]propanoic acid.

What is the SMILES notation for 3-[(3S)-1-(4-fluoro-3-methoxyphenyl)sulfonyl-7-[(1,1,1-trifluoro-2-methylpropan-2-yl)oxycarbonylamino]-3,4-dihydro-2H-quinolin-3-yl]propanoic acid?

The canonical SMILES for 3-[(3S)-1-(4-fluoro-3-methoxyphenyl)sulfonyl-7-[(1,1,1-trifluoro-2-methylpropan-2-yl)oxycarbonylamino]-3,4-dihydro-2H-quinolin-3-yl]propanoic acid is COc1cc(S(=O)(=O)N2C[C@@H](CCC(=O)O)Cc3ccc(NC(=O)OC(C)(C)C(F)(F)F)cc32)ccc1F.

What is the InChIKey of 3-[(3S)-1-(4-fluoro-3-methoxyphenyl)sulfonyl-7-[(1,1,1-trifluoro-2-methylpropan-2-yl)oxycarbonylamino]-3,4-dihydro-2H-quinolin-3-yl]propanoic acid?

The InChIKey is VPALZSDNWAYHGC-AWEZNQCLSA-N. The full InChI is InChI=1S/C24H26F4N2O7S/c1-23(2,24(26,27)28)37-22(33)29-16-6-5-15-10-14(4-9-21(31)32)13-30(19(15)11-16)38(34,35)17-7-8-18(25)20(12-17)36-3/h5-8,11-12,14H,4,9-10,13H2,1-3H3,(H,29,33)(H,31,32)/t14-/m0/s1.

What are the key properties of 3-[(3S)-1-(4-fluoro-3-methoxyphenyl)sulfonyl-7-[(1,1,1-trifluoro-2-methylpropan-2-yl)oxycarbonylamino]-3,4-dihydro-2H-quinolin-3-yl]propanoic acid?

3-[(3S)-1-(4-fluoro-3-methoxyphenyl)sulfonyl-7-[(1,1,1-trifluoro-2-methylpropan-2-yl)oxycarbonylamino]-3,4-dihydro-2H-quinolin-3-yl]propanoic acid has a molecular weight of 562.54 g/mol, XLogP of 4.96, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(3S)-1-(4-fluoro-3-methoxyphenyl)sulfonyl-7-[(1,1,1-trifluoro-2-methylpropan-2-yl)oxycarbonylamino]-3,4-dihydro-2H-quinolin-3-yl]propanoic acid is sourced from PubChem (CID 118187539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).