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

C10H12O13S — CID 175331361

IUPAC2-[2-(3-carboxy-3-sulfopropanoyl)oxy-2-oxoethyl]-2-hydroxybutanedioic acid
SMILESO=C(O)CC(O)(CC(=O)OC(=O)CC(C(=O)O)S(=O)(=O)O)C(=O)O
InChIInChI=1S/C10H12O13S/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)
InChIKeySZVKLRCMJWQNCM-UHFFFAOYSA-N
MW372.26 g/mol
LogP-2.53
Rot. Bonds9

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

2-[2-(3-carboxy-3-sulfopropanoyl)oxy-2-oxoethyl]-2-hydroxybutanedioic acid (PubChem CID 175331361) has the molecular formula C10H12O13S and a molecular weight of 372.26 g/mol. Its IUPAC name is 2-[2-(3-carboxy-3-sulfopropanoyl)oxy-2-oxoethyl]-2-hydroxybutanedioic acid.

Molecular Properties

Compound Name2-[2-(3-carboxy-3-sulfopropanoyl)oxy-2-oxoethyl]-2-hydroxybutanedioic acid
PubChem CID175331361
Molecular FormulaC10H12O13S
Molecular Weight372.26 g/mol
Exact Mass372.00
IUPAC Name2-[2-(3-carboxy-3-sulfopropanoyl)oxy-2-oxoethyl]-2-hydroxybutanedioic acid
SMILESO=C(O)CC(O)(CC(=O)OC(=O)CC(C(=O)O)S(=O)(=O)O)C(=O)O
InChIInChI=1S/C10H12O13S/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)
InChIKeySZVKLRCMJWQNCM-UHFFFAOYSA-N
XLogP-2.53
TPSA229.87 Ų
H-Bond Donors5
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.26
LogP ≤ 5-2.53
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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Frequently Asked Questions

What is the IUPAC name of 2-[2-(3-carboxy-3-sulfopropanoyl)oxy-2-oxoethyl]-2-hydroxybutanedioic acid?
The IUPAC name of 2-[2-(3-carboxy-3-sulfopropanoyl)oxy-2-oxoethyl]-2-hydroxybutanedioic acid (CID 175331361) is 2-[2-(3-carboxy-3-sulfopropanoyl)oxy-2-oxoethyl]-2-hydroxybutanedioic acid.
What is the SMILES notation for 2-[2-(3-carboxy-3-sulfopropanoyl)oxy-2-oxoethyl]-2-hydroxybutanedioic acid?
The canonical SMILES for 2-[2-(3-carboxy-3-sulfopropanoyl)oxy-2-oxoethyl]-2-hydroxybutanedioic acid is O=C(O)CC(O)(CC(=O)OC(=O)CC(C(=O)O)S(=O)(=O)O)C(=O)O.
What is the InChIKey of 2-[2-(3-carboxy-3-sulfopropanoyl)oxy-2-oxoethyl]-2-hydroxybutanedioic acid?
The InChIKey is SZVKLRCMJWQNCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12O13S/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).
What are the key properties of 2-[2-(3-carboxy-3-sulfopropanoyl)oxy-2-oxoethyl]-2-hydroxybutanedioic acid?
2-[2-(3-carboxy-3-sulfopropanoyl)oxy-2-oxoethyl]-2-hydroxybutanedioic acid has a molecular weight of 372.26 g/mol, XLogP of -2.53, 9 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(3-carboxy-3-sulfopropanoyl)oxy-2-oxoethyl]-2-hydroxybutanedioic acid is sourced from PubChem (CID 175331361), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).