sodium 2-(carboxymethyl)-2-(3,4-dicarboxy-3-hydroxybutanoyl)oxy-4-hydroxy-4-oxobutanoate

C12H13NaO13 — CID 23701743

IUPACsodium 2-(carboxymethyl)-2-(3,4-dicarboxy-3-hydroxybutanoyl)oxy-4-hydroxy-4-oxobutanoate
SMILESO=C(O)CC(O)(CC(=O)OC(CC(=O)O)(CC(=O)O)C(=O)[O-])C(=O)O.[Na+]
InChIInChI=1S/C12H14O13.Na/c13-5(14)1-11(24,9(20)21)4-8(19)25-12(10(22)23,2-6(15)16)3-7(17)18;/h24H,1-4H2,(H,13,14)(H,15,16)(H,17,18)(H,20,21)(H,22,23);/q;+1/p-1
InChIKeyMAXXUJXEIUGZJV-UHFFFAOYSA-M
MW388.21 g/mol
LogP-6.35
Rot. Bonds11

About sodium 2-(carboxymethyl)-2-(3,4-dicarboxy-3-hydroxybutanoyl)oxy-4-hydroxy-4-oxobutanoate

sodium 2-(carboxymethyl)-2-(3,4-dicarboxy-3-hydroxybutanoyl)oxy-4-hydroxy-4-oxobutanoate (PubChem CID 23701743) has the molecular formula C12H13NaO13 and a molecular weight of 388.21 g/mol. Its IUPAC name is sodium 2-(carboxymethyl)-2-(3,4-dicarboxy-3-hydroxybutanoyl)oxy-4-hydroxy-4-oxobutanoate.

Molecular Properties

Compound Namesodium 2-(carboxymethyl)-2-(3,4-dicarboxy-3-hydroxybutanoyl)oxy-4-hydroxy-4-oxobutanoate
PubChem CID23701743
Molecular FormulaC12H13NaO13
Molecular Weight388.21 g/mol
Exact Mass388.03
IUPAC Namesodium 2-(carboxymethyl)-2-(3,4-dicarboxy-3-hydroxybutanoyl)oxy-4-hydroxy-4-oxobutanoate
SMILESO=C(O)CC(O)(CC(=O)OC(CC(=O)O)(CC(=O)O)C(=O)[O-])C(=O)O.[Na+]
InChIInChI=1S/C12H14O13.Na/c13-5(14)1-11(24,9(20)21)4-8(19)25-12(10(22)23,2-6(15)16)3-7(17)18;/h24H,1-4H2,(H,13,14)(H,15,16)(H,17,18)(H,20,21)(H,22,23);/q;+1/p-1
InChIKeyMAXXUJXEIUGZJV-UHFFFAOYSA-M
XLogP-6.35
TPSA235.86 Ų
H-Bond Donors5
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.21
LogP ≤ 5-6.35
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 109

Analyze sodium 2-(carboxymethyl)-2-(3,4-dicarboxy-3-hydroxybutanoyl)oxy-4-hydroxy-4-oxobutanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

trisodium;2-(3,4-dicarboxy-3-hydroxybutanoyl)oxypropane-1,2,3-tricarboxylic acid;hydride;trihydrate
CID 173324117
tripotassium;2-[3,4-dicarboxy-3-(3,4-dicarboxy-3-hydroxybutanoyl)oxybutanoyl]oxypropane-1,2,3-tricarboxylic acid;hydride;hydrate
CID 173231749
trisodium;2-[2-(1,2-dicarboxy-4-oxo-4-sulfooxybutan-2-yl)oxy-2-oxoethyl]-2-hydroxybutanedioic acid;hydride
CID 173356989
trisodium;2-[2-[3-carboxylato-5-(3,4-dicarboxy-3-hydroxybutanoyl)oxy-3-hydroxy-5-oxopentanoyl]oxy-2-oxoethyl]-2-hydroxybutanedioate;dihydrate
CID 173236305
disodium;boric acid;hydrogen borate;2-hydroxypropane-1,2,3-tricarboxylic acid
CID 159604301
sodium;3-carboxy-3,5-dihydroxy-5-oxopentanoate;2-hydroxypropane-1,2,3-tricarboxylic acid
CID 23689315
pentasodium;hydride;2-hydroxypropane-1,2,3-tricarboxylic acid
CID 175539982
2-[2-(3,4-dicarboxy-3-hydroxybutanoyl)oxy-2-oxoethyl]-2-hydroxybutanedioic acid;hydrate
CID 87357727
sodium;3-carboxy-3,5-dihydroxy-5-oxopentanoate;2-hydroxypropane-1,2,3-tricarboxylic acid;tetrahydrate
CID 173301811
2-[3-carboxy-5-[4-[3-carboxy-3-hydroxy-5-oxo-5-(1,2,3-tricarboxypropan-2-yloxy)pentanoyl]oxy-2,3-dihydroxy-4-oxobutanoyl]oxy-3-hydroxy-5-oxopentanoyl]oxypropane-1,2,3-tricarboxylic acid
CID 174491030
trisodium;2-hydroxypropane-1,2,3-tricarboxylate;tris(2-hydroxypropane-1,2,3-tricarboxylic acid);trihydrate
CID 173324118
sodium;2-hydroxypropane-1,2,3-tricarboxylic acid;hydroxide;hydrochloride
CID 86661525

Frequently Asked Questions

What is the IUPAC name of sodium 2-(carboxymethyl)-2-(3,4-dicarboxy-3-hydroxybutanoyl)oxy-4-hydroxy-4-oxobutanoate?
The IUPAC name of sodium 2-(carboxymethyl)-2-(3,4-dicarboxy-3-hydroxybutanoyl)oxy-4-hydroxy-4-oxobutanoate (CID 23701743) is sodium 2-(carboxymethyl)-2-(3,4-dicarboxy-3-hydroxybutanoyl)oxy-4-hydroxy-4-oxobutanoate.
What is the SMILES notation for sodium 2-(carboxymethyl)-2-(3,4-dicarboxy-3-hydroxybutanoyl)oxy-4-hydroxy-4-oxobutanoate?
The canonical SMILES for sodium 2-(carboxymethyl)-2-(3,4-dicarboxy-3-hydroxybutanoyl)oxy-4-hydroxy-4-oxobutanoate is O=C(O)CC(O)(CC(=O)OC(CC(=O)O)(CC(=O)O)C(=O)[O-])C(=O)O.[Na+].
What is the InChIKey of sodium 2-(carboxymethyl)-2-(3,4-dicarboxy-3-hydroxybutanoyl)oxy-4-hydroxy-4-oxobutanoate?
The InChIKey is MAXXUJXEIUGZJV-UHFFFAOYSA-M. The full InChI is InChI=1S/C12H14O13.Na/c13-5(14)1-11(24,9(20)21)4-8(19)25-12(10(22)23,2-6(15)16)3-7(17)18;/h24H,1-4H2,(H,13,14)(H,15,16)(H,17,18)(H,20,21)(H,22,23);/q;+1/p-1.
What are the key properties of sodium 2-(carboxymethyl)-2-(3,4-dicarboxy-3-hydroxybutanoyl)oxy-4-hydroxy-4-oxobutanoate?
sodium 2-(carboxymethyl)-2-(3,4-dicarboxy-3-hydroxybutanoyl)oxy-4-hydroxy-4-oxobutanoate has a molecular weight of 388.21 g/mol, XLogP of -6.35, 11 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 2-(carboxymethyl)-2-(3,4-dicarboxy-3-hydroxybutanoyl)oxy-4-hydroxy-4-oxobutanoate is sourced from PubChem (CID 23701743), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).