magnesium bis((3S)-3-amino-4-oxobutanoic acid)

C8H12MgN2O6 — CID 177421154

IUPACmagnesium bis((3S)-3-amino-4-oxobutanoic acid)
SMILESN[C@H]([C-]=O)CC(=O)O.N[C@H]([C-]=O)CC(=O)O.[Mg+2]
InChIInChI=1S/2C4H6NO3.Mg/c2*5-3(2-6)1-4(7)8;/h2*3H,1,5H2,(H,7,8);/q2*-1;+2/t2*3-;/m00./s1
InChIKeyVVHNRZFJYKMGBD-QHTZZOMLSA-N
MW256.50 g/mol
LogP-2.58
Rot. Bonds6

About magnesium bis((3S)-3-amino-4-oxobutanoic acid)

magnesium bis((3S)-3-amino-4-oxobutanoic acid) (PubChem CID 177421154) has the molecular formula C8H12MgN2O6 and a molecular weight of 256.50 g/mol. Its IUPAC name is magnesium bis((3S)-3-amino-4-oxobutanoic acid).

Molecular Properties

Compound Namemagnesium bis((3S)-3-amino-4-oxobutanoic acid)
PubChem CID177421154
Molecular FormulaC8H12MgN2O6
Molecular Weight256.50 g/mol
Exact Mass256.05
IUPAC Namemagnesium bis((3S)-3-amino-4-oxobutanoic acid)
SMILESN[C@H]([C-]=O)CC(=O)O.N[C@H]([C-]=O)CC(=O)O.[Mg+2]
InChIInChI=1S/2C4H6NO3.Mg/c2*5-3(2-6)1-4(7)8;/h2*3H,1,5H2,(H,7,8);/q2*-1;+2/t2*3-;/m00./s1
InChIKeyVVHNRZFJYKMGBD-QHTZZOMLSA-N
XLogP-2.58
TPSA160.78 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.50
LogP ≤ 5-2.58
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of magnesium bis((3S)-3-amino-4-oxobutanoic acid)?
The IUPAC name of magnesium bis((3S)-3-amino-4-oxobutanoic acid) (CID 177421154) is magnesium bis((3S)-3-amino-4-oxobutanoic acid).
What is the SMILES notation for magnesium bis((3S)-3-amino-4-oxobutanoic acid)?
The canonical SMILES for magnesium bis((3S)-3-amino-4-oxobutanoic acid) is N[C@H]([C-]=O)CC(=O)O.N[C@H]([C-]=O)CC(=O)O.[Mg+2].
What is the InChIKey of magnesium bis((3S)-3-amino-4-oxobutanoic acid)?
The InChIKey is VVHNRZFJYKMGBD-QHTZZOMLSA-N. The full InChI is InChI=1S/2C4H6NO3.Mg/c2*5-3(2-6)1-4(7)8;/h2*3H,1,5H2,(H,7,8);/q2*-1;+2/t2*3-;/m00./s1.
What are the key properties of magnesium bis((3S)-3-amino-4-oxobutanoic acid)?
magnesium bis((3S)-3-amino-4-oxobutanoic acid) has a molecular weight of 256.50 g/mol, XLogP of -2.58, 6 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for magnesium bis((3S)-3-amino-4-oxobutanoic acid) is sourced from PubChem (CID 177421154), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).