disodium;2-[2-(3-carboxy-3-sulfopropanoyl)oxy-2-oxoethyl]-2-hydroxybutanedioic acid;hydride

C10H14Na2O13S — CID 175331360

IUPACdisodium;2-[2-(3-carboxy-3-sulfopropanoyl)oxy-2-oxoethyl]-2-hydroxybutanedioic acid;hydride
SMILESO=C(O)CC(O)(CC(=O)OC(=O)CC(C(=O)O)S(=O)(=O)O)C(=O)O.[H-].[H-].[Na+].[Na+]
InChIInChI=1S/C10H12O13S.2Na.2H/c11-5(12)2-10(19,9(17)18)3-7(14)23-6(13)1-4(8(15)16)24(20,21)22;;;;/h4,19H,1-3H2,(H,11,12)(H,15,16)(H,17,18)(H,20,21,22);;;;/q;2*+1;2*-1
InChIKeyHIVOCXMRBMVXRB-UHFFFAOYSA-N
MW420.26 g/mol
LogP-8.30
Rot. Bonds9

About disodium;2-[2-(3-carboxy-3-sulfopropanoyl)oxy-2-oxoethyl]-2-hydroxybutanedioic acid;hydride

disodium;2-[2-(3-carboxy-3-sulfopropanoyl)oxy-2-oxoethyl]-2-hydroxybutanedioic acid;hydride (PubChem CID 175331360) has the molecular formula C10H14Na2O13S and a molecular weight of 420.26 g/mol. Its IUPAC name is disodium;2-[2-(3-carboxy-3-sulfopropanoyl)oxy-2-oxoethyl]-2-hydroxybutanedioic acid;hydride.

Molecular Properties

Compound Namedisodium;2-[2-(3-carboxy-3-sulfopropanoyl)oxy-2-oxoethyl]-2-hydroxybutanedioic acid;hydride
PubChem CID175331360
Molecular FormulaC10H14Na2O13S
Molecular Weight420.26 g/mol
Exact Mass420.00
IUPAC Namedisodium;2-[2-(3-carboxy-3-sulfopropanoyl)oxy-2-oxoethyl]-2-hydroxybutanedioic acid;hydride
SMILESO=C(O)CC(O)(CC(=O)OC(=O)CC(C(=O)O)S(=O)(=O)O)C(=O)O.[H-].[H-].[Na+].[Na+]
InChIInChI=1S/C10H12O13S.2Na.2H/c11-5(12)2-10(19,9(17)18)3-7(14)23-6(13)1-4(8(15)16)24(20,21)22;;;;/h4,19H,1-3H2,(H,11,12)(H,15,16)(H,17,18)(H,20,21,22);;;;/q;2*+1;2*-1
InChIKeyHIVOCXMRBMVXRB-UHFFFAOYSA-N
XLogP-8.30
TPSA229.87 Ų
H-Bond Donors5
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.26
LogP ≤ 5-8.30
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

2-[2-(3-carboxy-3-sulfopropanoyl)oxy-2-oxoethyl]-2-hydroxybutanedioic acid
CID 175331361
disodium;2-(2-carboxyoxy-2-oxoethyl)-2-hydroxybutanedioic acid;hydride;sulfuric acid
CID 173287176
potassium;2-[2-(3,4-dicarboxy-3-hydroxybutanoyl)oxy-2-oxoethyl]-2-hydroxybutanedioic acid;gold;hydride
CID 174888423
2-[2-(3,4-dicarboxy-3-hydroxybutanoyl)oxy-2-oxoethyl]-2-hydroxybutanedioic acid;hydrate
CID 87357727
dicalcium;2-[2-[3-carboxy-5-[4-[3-carboxy-5-(3,4-dicarboxy-3-hydroxybutanoyl)oxy-3-hydroxy-5-oxopentanoyl]oxy-3-hydroxy-4-oxobutanoyl]oxy-3-hydroxy-5-oxopentanoyl]oxy-2-oxoethyl]-2-hydroxybutanedioic acid;hydride
CID 174933321
magnesium;2-(2-carboxyoxy-2-oxoethyl)-2-hydroxybutanedioic acid;hydride
CID 173155147
disodium;2-[2-(3-carboxy-2-sulfopropanoyl)oxy-2-oxoethyl]-4-dodecoxy-2-hydroxy-4-oxobutanoic acid;hydride
CID 174392603
bis(2-hydroxypropane-1,2,3-tricarboxylic acid);sulfuric acid
CID 157056934
pentasodium;hydride;2-hydroxypropane-1,2,3-tricarboxylic acid
CID 175539982
2-[2-(3,3-dimethylbutanoyloxy)-2-oxoethyl]-2-hydroxybutanedioic acid
CID 87570353
2-[2-[4-(3,4-dicarboxy-3-hydroxybutanoyl)oxy-4-oxo-2,3,3-trisulfobutanimidoyl]oxy-2-oxoethyl]-2-hydroxybutanedioic acid
CID 89258382
tris(2-hydroxypropane-1,2,3-tricarboxylic acid);sulfuric acid;zinc
CID 174551942

Frequently Asked Questions

What is the IUPAC name of disodium;2-[2-(3-carboxy-3-sulfopropanoyl)oxy-2-oxoethyl]-2-hydroxybutanedioic acid;hydride?
The IUPAC name of disodium;2-[2-(3-carboxy-3-sulfopropanoyl)oxy-2-oxoethyl]-2-hydroxybutanedioic acid;hydride (CID 175331360) is disodium;2-[2-(3-carboxy-3-sulfopropanoyl)oxy-2-oxoethyl]-2-hydroxybutanedioic acid;hydride.
What is the SMILES notation for disodium;2-[2-(3-carboxy-3-sulfopropanoyl)oxy-2-oxoethyl]-2-hydroxybutanedioic acid;hydride?
The canonical SMILES for disodium;2-[2-(3-carboxy-3-sulfopropanoyl)oxy-2-oxoethyl]-2-hydroxybutanedioic acid;hydride is O=C(O)CC(O)(CC(=O)OC(=O)CC(C(=O)O)S(=O)(=O)O)C(=O)O.[H-].[H-].[Na+].[Na+].
What is the InChIKey of disodium;2-[2-(3-carboxy-3-sulfopropanoyl)oxy-2-oxoethyl]-2-hydroxybutanedioic acid;hydride?
The InChIKey is HIVOCXMRBMVXRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12O13S.2Na.2H/c11-5(12)2-10(19,9(17)18)3-7(14)23-6(13)1-4(8(15)16)24(20,21)22;;;;/h4,19H,1-3H2,(H,11,12)(H,15,16)(H,17,18)(H,20,21,22);;;;/q;2*+1;2*-1.
What are the key properties of disodium;2-[2-(3-carboxy-3-sulfopropanoyl)oxy-2-oxoethyl]-2-hydroxybutanedioic acid;hydride?
disodium;2-[2-(3-carboxy-3-sulfopropanoyl)oxy-2-oxoethyl]-2-hydroxybutanedioic acid;hydride has a molecular weight of 420.26 g/mol, XLogP of -8.30, 9 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for disodium;2-[2-(3-carboxy-3-sulfopropanoyl)oxy-2-oxoethyl]-2-hydroxybutanedioic acid;hydride is sourced from PubChem (CID 175331360), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).