disodium;2-aminoacetic acid;hydrogen phosphate;2-hydroxypropane-1,2,3-tricarboxylic acid

C8H14NNa2O13P — CID 175196892

IUPACdisodium;2-aminoacetic acid;hydrogen phosphate;2-hydroxypropane-1,2,3-tricarboxylic acid
SMILESNCC(=O)O.O=C(O)CC(O)(CC(=O)O)C(=O)O.O=P([O-])([O-])O.[Na+].[Na+]
InChIInChI=1S/C6H8O7.C2H5NO2.2Na.H3O4P/c7-3(8)1-6(13,5(11)12)2-4(9)10;3-1-2(4)5;;;1-5(2,3)4/h13H,1-2H2,(H,7,8)(H,9,10)(H,11,12);1,3H2,(H,4,5);;;(H3,1,2,3,4)/q;;2*+1;/p-2
InChIKeyGRCYYMDQNAVGQK-UHFFFAOYSA-L
MW409.15 g/mol
LogP-10.40
Rot. Bonds6

About disodium;2-aminoacetic acid;hydrogen phosphate;2-hydroxypropane-1,2,3-tricarboxylic acid

disodium;2-aminoacetic acid;hydrogen phosphate;2-hydroxypropane-1,2,3-tricarboxylic acid (PubChem CID 175196892) has the molecular formula C8H14NNa2O13P and a molecular weight of 409.15 g/mol. Its IUPAC name is disodium;2-aminoacetic acid;hydrogen phosphate;2-hydroxypropane-1,2,3-tricarboxylic acid.

Molecular Properties

Compound Namedisodium;2-aminoacetic acid;hydrogen phosphate;2-hydroxypropane-1,2,3-tricarboxylic acid
PubChem CID175196892
Molecular FormulaC8H14NNa2O13P
Molecular Weight409.15 g/mol
Exact Mass409.00
IUPAC Namedisodium;2-aminoacetic acid;hydrogen phosphate;2-hydroxypropane-1,2,3-tricarboxylic acid
SMILESNCC(=O)O.O=C(O)CC(O)(CC(=O)O)C(=O)O.O=P([O-])([O-])O.[Na+].[Na+]
InChIInChI=1S/C6H8O7.C2H5NO2.2Na.H3O4P/c7-3(8)1-6(13,5(11)12)2-4(9)10;3-1-2(4)5;;;1-5(2,3)4/h13H,1-2H2,(H,7,8)(H,9,10)(H,11,12);1,3H2,(H,4,5);;;(H3,1,2,3,4)/q;;2*+1;/p-2
InChIKeyGRCYYMDQNAVGQK-UHFFFAOYSA-L
XLogP-10.40
TPSA278.87 Ų
H-Bond Donors7
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500409.15
LogP ≤ 5-10.40
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

trisodium;2-hydroxypropane-1,2,3-tricarboxylic acid;phosphate
CID 22561562
disodium;dihydrogen phosphate;2-hydroxypropane-1,2,3-tricarboxylic acid;chloride;hydrate
CID 173345229
trisodium;3-carboxy-3,5-dihydroxy-5-oxopentanoate;hydrogen phosphate;dihydrate
CID 140592938
disodium;hydride;2-hydroxypropane-1,2,3-tricarboxylic acid;phosphoric acid;heptahydrate
CID 173298458
azane;2-hydroxypropane-1,2,3-tricarboxylic acid;phosphoric acid
CID 173367130
azane;2-hydroxypropane-1,2,3-tricarboxylic acid;phosphoric acid
CID 173242667
pentasodium;hydride;2-hydroxypropane-1,2,3-tricarboxylic acid
CID 175539982
2-hydroxypropane-1,2,3-tricarboxylic acid;2-phosphonoacetic acid
CID 118416602
dicalcium;3-carboxy-3,5-dihydroxy-5-oxopentanoate;phosphate
CID 174594443
sodium;2-aminoacetic acid;dihydrogen phosphate;hydrochloride
CID 174054981
sodium;azane;hydride;bis(2-hydroxypropane-1,2,3-tricarboxylic acid)
CID 173264516
sodium;2-hydroxypropane-1,2,3-tricarboxylic acid;hydroxide;hydrochloride
CID 86661525

Frequently Asked Questions

What is the IUPAC name of disodium;2-aminoacetic acid;hydrogen phosphate;2-hydroxypropane-1,2,3-tricarboxylic acid?
The IUPAC name of disodium;2-aminoacetic acid;hydrogen phosphate;2-hydroxypropane-1,2,3-tricarboxylic acid (CID 175196892) is disodium;2-aminoacetic acid;hydrogen phosphate;2-hydroxypropane-1,2,3-tricarboxylic acid.
What is the SMILES notation for disodium;2-aminoacetic acid;hydrogen phosphate;2-hydroxypropane-1,2,3-tricarboxylic acid?
The canonical SMILES for disodium;2-aminoacetic acid;hydrogen phosphate;2-hydroxypropane-1,2,3-tricarboxylic acid is NCC(=O)O.O=C(O)CC(O)(CC(=O)O)C(=O)O.O=P([O-])([O-])O.[Na+].[Na+].
What is the InChIKey of disodium;2-aminoacetic acid;hydrogen phosphate;2-hydroxypropane-1,2,3-tricarboxylic acid?
The InChIKey is GRCYYMDQNAVGQK-UHFFFAOYSA-L. The full InChI is InChI=1S/C6H8O7.C2H5NO2.2Na.H3O4P/c7-3(8)1-6(13,5(11)12)2-4(9)10;3-1-2(4)5;;;1-5(2,3)4/h13H,1-2H2,(H,7,8)(H,9,10)(H,11,12);1,3H2,(H,4,5);;;(H3,1,2,3,4)/q;;2*+1;/p-2.
What are the key properties of disodium;2-aminoacetic acid;hydrogen phosphate;2-hydroxypropane-1,2,3-tricarboxylic acid?
disodium;2-aminoacetic acid;hydrogen phosphate;2-hydroxypropane-1,2,3-tricarboxylic acid has a molecular weight of 409.15 g/mol, XLogP of -10.40, 6 rotatable bonds, 7 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for disodium;2-aminoacetic acid;hydrogen phosphate;2-hydroxypropane-1,2,3-tricarboxylic acid is sourced from PubChem (CID 175196892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).