dimagnesium;(2S)-3-[4-[benzoyl-[(E)-3-(4-methylsulfonyloxyphenyl)prop-2-enyl]amino]phenyl]-2-methoxypropanoic acid

C27H27Mg2NO7S+4 — CID 10370510

About dimagnesium;(2S)-3-[4-[benzoyl-[(E)-3-(4-methylsulfonyloxyphenyl)prop-2-enyl]amino]phenyl]-2-methoxypropanoic acid

dimagnesium;(2S)-3-[4-[benzoyl-[(E)-3-(4-methylsulfonyloxyphenyl)prop-2-enyl]amino]phenyl]-2-methoxypropanoic acid (PubChem CID 10370510) has the molecular formula C27H27Mg2NO7S+4 and a molecular weight of 558.19 g/mol. Its IUPAC name is dimagnesium;(2S)-3-[4-[benzoyl-[(E)-3-(4-methylsulfonyloxyphenyl)prop-2-enyl]amino]phenyl]-2-methoxypropanoic acid.

Molecular Properties

• Compound Name: dimagnesium;(2S)-3-[4-[benzoyl-[(E)-3-(4-methylsulfonyloxyphenyl)prop-2-enyl]amino]phenyl]-2-methoxypropanoic acid
• PubChem CID: 10370510
• Molecular Formula: C27H27Mg2NO7S+4
• Molecular Weight: 558.19 g/mol
• Exact Mass: 557.12
• IUPAC Name: dimagnesium;(2S)-3-[4-[benzoyl-[(E)-3-(4-methylsulfonyloxyphenyl)prop-2-enyl]amino]phenyl]-2-methoxypropanoic acid
• SMILES: CO[C@@H](Cc1ccc(N(C/C=C/c2ccc(OS(C)(=O)=O)cc2)C(=O)c2ccccc2)cc1)C(=O)O.[Mg+2].[Mg+2]
• InChI: InChI=1S/C27H27NO7S.2Mg/c1-34-25(27(30)31)19-21-10-14-23(15-11-21)28(26(29)22-8-4-3-5-9-22)18-6-7-20-12-16-24(17-13-20)35-36(2,32)33;;/h3-17,25H,18-19H2,1-2H3,(H,30,31);;/q;2*+2/b7-6+;;/t25-;;/m0../s1
• InChIKey: WGMYKTUTVHIPNI-WFNHGGTGSA-N
• XLogP: 3.27
• TPSA: 110.21 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 11
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	558.19
LogP ≤ 5	3.27
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of dimagnesium;(2S)-3-[4-[benzoyl-[(E)-3-(4-methylsulfonyloxyphenyl)prop-2-enyl]amino]phenyl]-2-methoxypropanoic acid?

The IUPAC name of dimagnesium;(2S)-3-[4-[benzoyl-[(E)-3-(4-methylsulfonyloxyphenyl)prop-2-enyl]amino]phenyl]-2-methoxypropanoic acid (CID 10370510) is dimagnesium;(2S)-3-[4-[benzoyl-[(E)-3-(4-methylsulfonyloxyphenyl)prop-2-enyl]amino]phenyl]-2-methoxypropanoic acid.

What is the SMILES notation for dimagnesium;(2S)-3-[4-[benzoyl-[(E)-3-(4-methylsulfonyloxyphenyl)prop-2-enyl]amino]phenyl]-2-methoxypropanoic acid?

The canonical SMILES for dimagnesium;(2S)-3-[4-[benzoyl-[(E)-3-(4-methylsulfonyloxyphenyl)prop-2-enyl]amino]phenyl]-2-methoxypropanoic acid is CO[C@@H](Cc1ccc(N(C/C=C/c2ccc(OS(C)(=O)=O)cc2)C(=O)c2ccccc2)cc1)C(=O)O.[Mg+2].[Mg+2].

What is the InChIKey of dimagnesium;(2S)-3-[4-[benzoyl-[(E)-3-(4-methylsulfonyloxyphenyl)prop-2-enyl]amino]phenyl]-2-methoxypropanoic acid?

The InChIKey is WGMYKTUTVHIPNI-WFNHGGTGSA-N. The full InChI is InChI=1S/C27H27NO7S.2Mg/c1-34-25(27(30)31)19-21-10-14-23(15-11-21)28(26(29)22-8-4-3-5-9-22)18-6-7-20-12-16-24(17-13-20)35-36(2,32)33;;/h3-17,25H,18-19H2,1-2H3,(H,30,31);;/q;2*+2/b7-6+;;/t25-;;/m0../s1.

What are the key properties of dimagnesium;(2S)-3-[4-[benzoyl-[(E)-3-(4-methylsulfonyloxyphenyl)prop-2-enyl]amino]phenyl]-2-methoxypropanoic acid?

dimagnesium;(2S)-3-[4-[benzoyl-[(E)-3-(4-methylsulfonyloxyphenyl)prop-2-enyl]amino]phenyl]-2-methoxypropanoic acid has a molecular weight of 558.19 g/mol, XLogP of 3.27, 11 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for dimagnesium;(2S)-3-[4-[benzoyl-[(E)-3-(4-methylsulfonyloxyphenyl)prop-2-enyl]amino]phenyl]-2-methoxypropanoic acid is sourced from PubChem (CID 10370510), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).