magnesium bis((2S)-3-hydroxy-2-(4-methylsulfonylanilino)propanoate)

C20H24MgN2O10S2 — CID 175732361

IUPACmagnesium bis((2S)-3-hydroxy-2-(4-methylsulfonylanilino)propanoate)
SMILESCS(=O)(=O)c1ccc(N[C@@H](CO)C(=O)[O-])cc1.CS(=O)(=O)c1ccc(N[C@@H](CO)C(=O)[O-])cc1.[Mg+2]
InChIInChI=1S/2C10H13NO5S.Mg/c2*1-17(15,16)8-4-2-7(3-5-8)11-9(6-12)10(13)14;/h2*2-5,9,11-12H,6H2,1H3,(H,13,14);/q;;+2/p-2/t2*9-;/m00./s1
InChIKeyFBZYYVJNYDCUFT-NAWJVIAPSA-L
MW540.86 g/mol
LogP-3.16
Rot. Bonds10

About magnesium bis((2S)-3-hydroxy-2-(4-methylsulfonylanilino)propanoate)

magnesium bis((2S)-3-hydroxy-2-(4-methylsulfonylanilino)propanoate) (PubChem CID 175732361) has the molecular formula C20H24MgN2O10S2 and a molecular weight of 540.86 g/mol. Its IUPAC name is magnesium bis((2S)-3-hydroxy-2-(4-methylsulfonylanilino)propanoate).

Molecular Properties

Compound Namemagnesium bis((2S)-3-hydroxy-2-(4-methylsulfonylanilino)propanoate)
PubChem CID175732361
Molecular FormulaC20H24MgN2O10S2
Molecular Weight540.86 g/mol
Exact Mass540.07
IUPAC Namemagnesium bis((2S)-3-hydroxy-2-(4-methylsulfonylanilino)propanoate)
SMILESCS(=O)(=O)c1ccc(N[C@@H](CO)C(=O)[O-])cc1.CS(=O)(=O)c1ccc(N[C@@H](CO)C(=O)[O-])cc1.[Mg+2]
InChIInChI=1S/2C10H13NO5S.Mg/c2*1-17(15,16)8-4-2-7(3-5-8)11-9(6-12)10(13)14;/h2*2-5,9,11-12H,6H2,1H3,(H,13,14);/q;;+2/p-2/t2*9-;/m00./s1
InChIKeyFBZYYVJNYDCUFT-NAWJVIAPSA-L
XLogP-3.16
TPSA213.06 Ų
H-Bond Donors4
H-Bond Acceptors12
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500540.86
LogP ≤ 5-3.16
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1012

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Related Compounds

methyl 2-(4-methylsulfonylanilino)butanoate
CID 113292297
(2S)-3-hydroxy-2-[(4-methylsulfonylphenyl)methylamino]propanoic acid
CID 175923700
2-methyl-N-(4-methylsulfonylphenyl)butanamide
CID 51331498
(2S)-2-amino-3-hydroxy-N-(4-methylsulfonylphenyl)propanamide;hydrochloride
CID 67615409
(2S,3S)-3-methyl-2-(4-methylsulfonylanilino)pentanoic acid
CID 122050364
N-(3-methylpentan-2-yl)-4-methylsulfonylaniline
CID 43201165
N-(1,1-difluoropropan-2-yl)-4-methylsulfonylaniline
CID 102867799
N-(3,3-dimethylbutan-2-yl)-4-methylsulfonylaniline
CID 104828745
(2S)-4-hydroxy-2-[(4-methylsulfonylphenyl)carbamoylamino]butanoic acid
CID 107825809
N-(2-methylpropyl)-2-(4-methylsulfonylanilino)acetamide
CID 28579456
N-(1-chloro-4-methylpentan-2-yl)-4-methylsulfonylaniline
CID 65029284
(2R)-4-hydroxy-2-[(4-methylsulfonylbenzoyl)amino]butanoic acid
CID 107822947

Frequently Asked Questions

What is the IUPAC name of magnesium bis((2S)-3-hydroxy-2-(4-methylsulfonylanilino)propanoate)?
The IUPAC name of magnesium bis((2S)-3-hydroxy-2-(4-methylsulfonylanilino)propanoate) (CID 175732361) is magnesium bis((2S)-3-hydroxy-2-(4-methylsulfonylanilino)propanoate).
What is the SMILES notation for magnesium bis((2S)-3-hydroxy-2-(4-methylsulfonylanilino)propanoate)?
The canonical SMILES for magnesium bis((2S)-3-hydroxy-2-(4-methylsulfonylanilino)propanoate) is CS(=O)(=O)c1ccc(N[C@@H](CO)C(=O)[O-])cc1.CS(=O)(=O)c1ccc(N[C@@H](CO)C(=O)[O-])cc1.[Mg+2].
What is the InChIKey of magnesium bis((2S)-3-hydroxy-2-(4-methylsulfonylanilino)propanoate)?
The InChIKey is FBZYYVJNYDCUFT-NAWJVIAPSA-L. The full InChI is InChI=1S/2C10H13NO5S.Mg/c2*1-17(15,16)8-4-2-7(3-5-8)11-9(6-12)10(13)14;/h2*2-5,9,11-12H,6H2,1H3,(H,13,14);/q;;+2/p-2/t2*9-;/m00./s1.
What are the key properties of magnesium bis((2S)-3-hydroxy-2-(4-methylsulfonylanilino)propanoate)?
magnesium bis((2S)-3-hydroxy-2-(4-methylsulfonylanilino)propanoate) has a molecular weight of 540.86 g/mol, XLogP of -3.16, 10 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for magnesium bis((2S)-3-hydroxy-2-(4-methylsulfonylanilino)propanoate) is sourced from PubChem (CID 175732361), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).