diazanium;2-(carboxymethyl)-2-hydroxybutanedioate

C6H14N2O7 — CID 5284342

IUPACdiazanium;2-(carboxymethyl)-2-hydroxybutanedioate
SMILESO=C([O-])CC(O)(CC(=O)O)C(=O)[O-].[NH4+].[NH4+]
InChIInChI=1S/C6H8O7.2H3N/c7-3(8)1-6(13,5(11)12)2-4(9)10;;/h13H,1-2H2,(H,7,8)(H,9,10)(H,11,12);2*1H3
InChIKeyYXVFQADLFFNVDS-UHFFFAOYSA-N
MW226.18 g/mol
LogP-3.17
Rot. Bonds5

About diazanium;2-(carboxymethyl)-2-hydroxybutanedioate

diazanium;2-(carboxymethyl)-2-hydroxybutanedioate (PubChem CID 5284342) has the molecular formula C6H14N2O7 and a molecular weight of 226.18 g/mol. Its IUPAC name is diazanium;2-(carboxymethyl)-2-hydroxybutanedioate.

Molecular Properties

Compound Namediazanium;2-(carboxymethyl)-2-hydroxybutanedioate
PubChem CID5284342
Molecular FormulaC6H14N2O7
Molecular Weight226.18 g/mol
Exact Mass226.08
IUPAC Namediazanium;2-(carboxymethyl)-2-hydroxybutanedioate
SMILESO=C([O-])CC(O)(CC(=O)O)C(=O)[O-].[NH4+].[NH4+]
InChIInChI=1S/C6H8O7.2H3N/c7-3(8)1-6(13,5(11)12)2-4(9)10;;/h13H,1-2H2,(H,7,8)(H,9,10)(H,11,12);2*1H3
InChIKeyYXVFQADLFFNVDS-UHFFFAOYSA-N
XLogP-3.17
TPSA210.79 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.18
LogP ≤ 5-3.17
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of diazanium;2-(carboxymethyl)-2-hydroxybutanedioate?
The IUPAC name of diazanium;2-(carboxymethyl)-2-hydroxybutanedioate (CID 5284342) is diazanium;2-(carboxymethyl)-2-hydroxybutanedioate.
What is the SMILES notation for diazanium;2-(carboxymethyl)-2-hydroxybutanedioate?
The canonical SMILES for diazanium;2-(carboxymethyl)-2-hydroxybutanedioate is O=C([O-])CC(O)(CC(=O)O)C(=O)[O-].[NH4+].[NH4+].
What is the InChIKey of diazanium;2-(carboxymethyl)-2-hydroxybutanedioate?
The InChIKey is YXVFQADLFFNVDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H8O7.2H3N/c7-3(8)1-6(13,5(11)12)2-4(9)10;;/h13H,1-2H2,(H,7,8)(H,9,10)(H,11,12);2*1H3.
What are the key properties of diazanium;2-(carboxymethyl)-2-hydroxybutanedioate?
diazanium;2-(carboxymethyl)-2-hydroxybutanedioate has a molecular weight of 226.18 g/mol, XLogP of -3.17, 5 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for diazanium;2-(carboxymethyl)-2-hydroxybutanedioate is sourced from PubChem (CID 5284342), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).