magnesium;2,3-dihydroxybutanedioate;(3R)-3-propanoyloxy-4-(trimethylazaniumyl)butanoate

C14H23MgNO10 — CID 53340052

IUPACmagnesium;2,3-dihydroxybutanedioate;(3R)-3-propanoyloxy-4-(trimethylazaniumyl)butanoate
SMILESCCC(=O)O[C@H](CC(=O)[O-])C[N+](C)(C)C.O=C([O-])C(O)C(O)C(=O)[O-].[Mg+2]
InChIInChI=1S/C10H19NO4.C4H6O6.Mg/c1-5-10(14)15-8(6-9(12)13)7-11(2,3)4;5-1(3(7)8)2(6)4(9)10;/h8H,5-7H2,1-4H3;1-2,5-6H,(H,7,8)(H,9,10);/q;;+2/p-2/t8-;;/m1../s1
InChIKeyGAVFZJOBDMCMDP-YCBDHFTFSA-L
MW389.64 g/mol
LogP-6.02
Rot. Bonds9

About magnesium;2,3-dihydroxybutanedioate;(3R)-3-propanoyloxy-4-(trimethylazaniumyl)butanoate

magnesium;2,3-dihydroxybutanedioate;(3R)-3-propanoyloxy-4-(trimethylazaniumyl)butanoate (PubChem CID 53340052) has the molecular formula C14H23MgNO10 and a molecular weight of 389.64 g/mol. Its IUPAC name is magnesium;2,3-dihydroxybutanedioate;(3R)-3-propanoyloxy-4-(trimethylazaniumyl)butanoate.

Molecular Properties

Compound Namemagnesium;2,3-dihydroxybutanedioate;(3R)-3-propanoyloxy-4-(trimethylazaniumyl)butanoate
PubChem CID53340052
Molecular FormulaC14H23MgNO10
Molecular Weight389.64 g/mol
Exact Mass389.12
IUPAC Namemagnesium;2,3-dihydroxybutanedioate;(3R)-3-propanoyloxy-4-(trimethylazaniumyl)butanoate
SMILESCCC(=O)O[C@H](CC(=O)[O-])C[N+](C)(C)C.O=C([O-])C(O)C(O)C(=O)[O-].[Mg+2]
InChIInChI=1S/C10H19NO4.C4H6O6.Mg/c1-5-10(14)15-8(6-9(12)13)7-11(2,3)4;5-1(3(7)8)2(6)4(9)10;/h8H,5-7H2,1-4H3;1-2,5-6H,(H,7,8)(H,9,10);/q;;+2/p-2/t8-;;/m1../s1
InChIKeyGAVFZJOBDMCMDP-YCBDHFTFSA-L
XLogP-6.02
TPSA187.15 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.64
LogP ≤ 5-6.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of magnesium;2,3-dihydroxybutanedioate;(3R)-3-propanoyloxy-4-(trimethylazaniumyl)butanoate?
The IUPAC name of magnesium;2,3-dihydroxybutanedioate;(3R)-3-propanoyloxy-4-(trimethylazaniumyl)butanoate (CID 53340052) is magnesium;2,3-dihydroxybutanedioate;(3R)-3-propanoyloxy-4-(trimethylazaniumyl)butanoate.
What is the SMILES notation for magnesium;2,3-dihydroxybutanedioate;(3R)-3-propanoyloxy-4-(trimethylazaniumyl)butanoate?
The canonical SMILES for magnesium;2,3-dihydroxybutanedioate;(3R)-3-propanoyloxy-4-(trimethylazaniumyl)butanoate is CCC(=O)O[C@H](CC(=O)[O-])C[N+](C)(C)C.O=C([O-])C(O)C(O)C(=O)[O-].[Mg+2].
What is the InChIKey of magnesium;2,3-dihydroxybutanedioate;(3R)-3-propanoyloxy-4-(trimethylazaniumyl)butanoate?
The InChIKey is GAVFZJOBDMCMDP-YCBDHFTFSA-L. The full InChI is InChI=1S/C10H19NO4.C4H6O6.Mg/c1-5-10(14)15-8(6-9(12)13)7-11(2,3)4;5-1(3(7)8)2(6)4(9)10;/h8H,5-7H2,1-4H3;1-2,5-6H,(H,7,8)(H,9,10);/q;;+2/p-2/t8-;;/m1../s1.
What are the key properties of magnesium;2,3-dihydroxybutanedioate;(3R)-3-propanoyloxy-4-(trimethylazaniumyl)butanoate?
magnesium;2,3-dihydroxybutanedioate;(3R)-3-propanoyloxy-4-(trimethylazaniumyl)butanoate has a molecular weight of 389.64 g/mol, XLogP of -6.02, 9 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for magnesium;2,3-dihydroxybutanedioate;(3R)-3-propanoyloxy-4-(trimethylazaniumyl)butanoate is sourced from PubChem (CID 53340052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).