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

C27H29MgNO7S — CID 173121412

IUPACmagnesium;(2S)-3-[4-[benzoyl-[(E)-3-(4-methylsulfonyloxyphenyl)prop-2-enyl]amino]phenyl]-2-methoxypropanoic acid;hydride
SMILESCO[C@@H](Cc1ccc(N(C/C=C/c2ccc(OS(C)(=O)=O)cc2)C(=O)c2ccccc2)cc1)C(=O)O.[H-].[H-].[Mg+2]
InChIInChI=1S/C27H27NO7S.Mg.2H/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*-1/b7-6+;;;/t25-;;;/m0.../s1
InChIKeyFVUACBCKICOXMT-JOEYPLGXSA-N
MW535.90 g/mol
LogP3.87
Rot. Bonds11

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

magnesium;(2S)-3-[4-[benzoyl-[(E)-3-(4-methylsulfonyloxyphenyl)prop-2-enyl]amino]phenyl]-2-methoxypropanoic acid;hydride (PubChem CID 173121412) has the molecular formula C27H29MgNO7S and a molecular weight of 535.90 g/mol. Its IUPAC name is magnesium;(2S)-3-[4-[benzoyl-[(E)-3-(4-methylsulfonyloxyphenyl)prop-2-enyl]amino]phenyl]-2-methoxypropanoic acid;hydride.

Molecular Properties

Compound Namemagnesium;(2S)-3-[4-[benzoyl-[(E)-3-(4-methylsulfonyloxyphenyl)prop-2-enyl]amino]phenyl]-2-methoxypropanoic acid;hydride
PubChem CID173121412
Molecular FormulaC27H29MgNO7S
Molecular Weight535.90 g/mol
Exact Mass535.15
IUPAC Namemagnesium;(2S)-3-[4-[benzoyl-[(E)-3-(4-methylsulfonyloxyphenyl)prop-2-enyl]amino]phenyl]-2-methoxypropanoic acid;hydride
SMILESCO[C@@H](Cc1ccc(N(C/C=C/c2ccc(OS(C)(=O)=O)cc2)C(=O)c2ccccc2)cc1)C(=O)O.[H-].[H-].[Mg+2]
InChIInChI=1S/C27H27NO7S.Mg.2H/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*-1/b7-6+;;;/t25-;;;/m0.../s1
InChIKeyFVUACBCKICOXMT-JOEYPLGXSA-N
XLogP3.87
TPSA110.21 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500535.90
LogP ≤ 53.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

dimagnesium;(2S)-3-[4-[benzoyl-[(E)-3-(4-methylsulfonyloxyphenyl)prop-2-enyl]amino]phenyl]-2-methoxypropanoic acid
CID 10370510
(2S)-3-[4-[benzoyl-[3-(4-methylsulfonyloxyphenyl)prop-2-enyl]amino]phenyl]-2-methoxypropanoic acid
CID 91304700
(2S)-2-methoxy-3-[4-(trifluoromethylsulfonyloxy)phenyl]propanoic acid
CID 141062469
N,2-bis(4-methoxyphenyl)-N-[(E)-3-phenylprop-2-enyl]acetamide
CID 42696235
(2S)-2-ethoxy-3-[4-[[(E)-3-(4-methylsulfonyloxyphenyl)prop-2-enyl]amino]phenyl]propanoic acid
CID 59639976
3,4,5-trimethoxy-N-(4-methoxyphenyl)-N-[(E)-3-phenylprop-2-enyl]benzamide
CID 42696233
(2R)-2-methoxy-3-phenylpropanoic acid
CID 72942339
strontium;hydride;2-methoxy-3-(4-phenylmethoxyphenyl)propanoic acid
CID 173177558
(2S)-3-[4-[2-(4-benzoylphenoxy)ethyl]phenyl]-2-methoxypropanoic acid
CID 71207526
[4-[[benzyl-(3-fluorobenzoyl)amino]methyl]phenyl] methanesulfonate
CID 3553851
N-[4-[2-[4-[benzoyl(chloromethyl)amino]phenyl]ethenyl]phenyl]-N-(chloromethyl)benzamide
CID 67249813
[4-[[(4-phenylbenzoyl)-propan-2-ylamino]methyl]phenyl] methanesulfonate
CID 4046632

Frequently Asked Questions

What is the IUPAC name of magnesium;(2S)-3-[4-[benzoyl-[(E)-3-(4-methylsulfonyloxyphenyl)prop-2-enyl]amino]phenyl]-2-methoxypropanoic acid;hydride?
The IUPAC name of magnesium;(2S)-3-[4-[benzoyl-[(E)-3-(4-methylsulfonyloxyphenyl)prop-2-enyl]amino]phenyl]-2-methoxypropanoic acid;hydride (CID 173121412) is magnesium;(2S)-3-[4-[benzoyl-[(E)-3-(4-methylsulfonyloxyphenyl)prop-2-enyl]amino]phenyl]-2-methoxypropanoic acid;hydride.
What is the SMILES notation for magnesium;(2S)-3-[4-[benzoyl-[(E)-3-(4-methylsulfonyloxyphenyl)prop-2-enyl]amino]phenyl]-2-methoxypropanoic acid;hydride?
The canonical SMILES for magnesium;(2S)-3-[4-[benzoyl-[(E)-3-(4-methylsulfonyloxyphenyl)prop-2-enyl]amino]phenyl]-2-methoxypropanoic acid;hydride is CO[C@@H](Cc1ccc(N(C/C=C/c2ccc(OS(C)(=O)=O)cc2)C(=O)c2ccccc2)cc1)C(=O)O.[H-].[H-].[Mg+2].
What is the InChIKey of magnesium;(2S)-3-[4-[benzoyl-[(E)-3-(4-methylsulfonyloxyphenyl)prop-2-enyl]amino]phenyl]-2-methoxypropanoic acid;hydride?
The InChIKey is FVUACBCKICOXMT-JOEYPLGXSA-N. The full InChI is InChI=1S/C27H27NO7S.Mg.2H/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*-1/b7-6+;;;/t25-;;;/m0.../s1.
What are the key properties of magnesium;(2S)-3-[4-[benzoyl-[(E)-3-(4-methylsulfonyloxyphenyl)prop-2-enyl]amino]phenyl]-2-methoxypropanoic acid;hydride?
magnesium;(2S)-3-[4-[benzoyl-[(E)-3-(4-methylsulfonyloxyphenyl)prop-2-enyl]amino]phenyl]-2-methoxypropanoic acid;hydride has a molecular weight of 535.90 g/mol, XLogP of 3.87, 11 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for magnesium;(2S)-3-[4-[benzoyl-[(E)-3-(4-methylsulfonyloxyphenyl)prop-2-enyl]amino]phenyl]-2-methoxypropanoic acid;hydride is sourced from PubChem (CID 173121412), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).