aluminum;azane;2-(carboxymethyl)-2,4-dihydroxy-4-oxobutanoate;2-(carboxymethyl)-2-hydroxybutanedioate

C12H22AlN3O14 — CID 173284273

IUPACaluminum;azane;2-(carboxymethyl)-2,4-dihydroxy-4-oxobutanoate;2-(carboxymethyl)-2-hydroxybutanedioate
SMILESN.N.N.O=C(O)CC(O)(CC(=O)O)C(=O)[O-].O=C([O-])CC(O)(CC(=O)O)C(=O)[O-].[Al+3]
InChIInChI=1S/2C6H8O7.Al.3H3N/c2*7-3(8)1-6(13,5(11)12)2-4(9)10;;;;/h2*13H,1-2H2,(H,7,8)(H,9,10)(H,11,12);;3*1H3/q;;+3;;;/p-3
InChIKeyDZYSJFCKNJMLPV-UHFFFAOYSA-K
MW459.30 g/mol
LogP-6.40
Rot. Bonds10

About aluminum;azane;2-(carboxymethyl)-2,4-dihydroxy-4-oxobutanoate;2-(carboxymethyl)-2-hydroxybutanedioate

aluminum;azane;2-(carboxymethyl)-2,4-dihydroxy-4-oxobutanoate;2-(carboxymethyl)-2-hydroxybutanedioate (PubChem CID 173284273) has the molecular formula C12H22AlN3O14 and a molecular weight of 459.30 g/mol. Its IUPAC name is aluminum;azane;2-(carboxymethyl)-2,4-dihydroxy-4-oxobutanoate;2-(carboxymethyl)-2-hydroxybutanedioate.

Molecular Properties

Compound Namealuminum;azane;2-(carboxymethyl)-2,4-dihydroxy-4-oxobutanoate;2-(carboxymethyl)-2-hydroxybutanedioate
PubChem CID173284273
Molecular FormulaC12H22AlN3O14
Molecular Weight459.30 g/mol
Exact Mass459.09
IUPAC Namealuminum;azane;2-(carboxymethyl)-2,4-dihydroxy-4-oxobutanoate;2-(carboxymethyl)-2-hydroxybutanedioate
SMILESN.N.N.O=C(O)CC(O)(CC(=O)O)C(=O)[O-].O=C([O-])CC(O)(CC(=O)O)C(=O)[O-].[Al+3]
InChIInChI=1S/2C6H8O7.Al.3H3N/c2*7-3(8)1-6(13,5(11)12)2-4(9)10;;;;/h2*13H,1-2H2,(H,7,8)(H,9,10)(H,11,12);;3*1H3/q;;+3;;;/p-3
InChIKeyDZYSJFCKNJMLPV-UHFFFAOYSA-K
XLogP-6.40
TPSA377.75 Ų
H-Bond Donors8
H-Bond Acceptors14
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500459.30
LogP ≤ 5-6.40
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1014

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Related Compounds

tris(2-(carboxymethyl)-2-hydroxybutanedioate);bis(iron(3+))
CID 173170506
potassium;sodium;azane;2-(carboxymethyl)-2-hydroxybutanedioate
CID 174712440
magnesium 2-(carboxymethyl)-2-hydroxybutanedioate
CID 91886505
sodium;2-(carboxymethyl)-2-hydroxybutanedioate;copper(1+)
CID 139596389
3-carboxy-3,5-dihydroxy-5-oxopentanoate;2-hydroxypropane-1,2,3-tricarboxylate;2-hydroxypropane-1,2,3-tricarboxylic acid;titanium(4+)
CID 158572347
trizinc;bis(2-hydroxypropane-1,2,3-tricarboxylate);tris(2-hydroxypropane-1,2,3-tricarboxylic acid)
CID 173326194
copper bis(2-(carboxymethyl)-2,4-dihydroxy-4-oxobutanoate)
CID 159582063
azane;tetrakis(2-hydroxypropane-1,2,3-tricarboxylate);tris(zirconium(4+))
CID 173362553
aluminum;sodium;2-hydroxypropane-1,2,3-tricarboxylate
CID 23327033
trisodium;2-hydroxypropane-1,2,3-tricarboxylate;tris(2-hydroxypropane-1,2,3-tricarboxylic acid);trihydrate
CID 173324118
dicalcium;hydrogen carbonate;2-hydroxypropane-1,2,3-tricarboxylate
CID 174838282
potassium;2-(carboxymethyl)-2,4-dihydroxy-4-oxobutanoate;phosphane
CID 172750704

Frequently Asked Questions

What is the IUPAC name of aluminum;azane;2-(carboxymethyl)-2,4-dihydroxy-4-oxobutanoate;2-(carboxymethyl)-2-hydroxybutanedioate?
The IUPAC name of aluminum;azane;2-(carboxymethyl)-2,4-dihydroxy-4-oxobutanoate;2-(carboxymethyl)-2-hydroxybutanedioate (CID 173284273) is aluminum;azane;2-(carboxymethyl)-2,4-dihydroxy-4-oxobutanoate;2-(carboxymethyl)-2-hydroxybutanedioate.
What is the SMILES notation for aluminum;azane;2-(carboxymethyl)-2,4-dihydroxy-4-oxobutanoate;2-(carboxymethyl)-2-hydroxybutanedioate?
The canonical SMILES for aluminum;azane;2-(carboxymethyl)-2,4-dihydroxy-4-oxobutanoate;2-(carboxymethyl)-2-hydroxybutanedioate is N.N.N.O=C(O)CC(O)(CC(=O)O)C(=O)[O-].O=C([O-])CC(O)(CC(=O)O)C(=O)[O-].[Al+3].
What is the InChIKey of aluminum;azane;2-(carboxymethyl)-2,4-dihydroxy-4-oxobutanoate;2-(carboxymethyl)-2-hydroxybutanedioate?
The InChIKey is DZYSJFCKNJMLPV-UHFFFAOYSA-K. The full InChI is InChI=1S/2C6H8O7.Al.3H3N/c2*7-3(8)1-6(13,5(11)12)2-4(9)10;;;;/h2*13H,1-2H2,(H,7,8)(H,9,10)(H,11,12);;3*1H3/q;;+3;;;/p-3.
What are the key properties of aluminum;azane;2-(carboxymethyl)-2,4-dihydroxy-4-oxobutanoate;2-(carboxymethyl)-2-hydroxybutanedioate?
aluminum;azane;2-(carboxymethyl)-2,4-dihydroxy-4-oxobutanoate;2-(carboxymethyl)-2-hydroxybutanedioate has a molecular weight of 459.30 g/mol, XLogP of -6.40, 10 rotatable bonds, 8 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for aluminum;azane;2-(carboxymethyl)-2,4-dihydroxy-4-oxobutanoate;2-(carboxymethyl)-2-hydroxybutanedioate is sourced from PubChem (CID 173284273), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).