2-[2-(1-carboxy-2-ethylsulfanylethoxy)acetyl]-2-hydroxybutanedioic acid

C11H16O9S — CID 87815733

IUPAC2-[2-(1-carboxy-2-ethylsulfanylethoxy)acetyl]-2-hydroxybutanedioic acid
SMILESCCSCC(OCC(=O)C(O)(CC(=O)O)C(=O)O)C(=O)O
InChIInChI=1S/C11H16O9S/c1-2-21-5-6(9(15)16)20-4-7(12)11(19,10(17)18)3-8(13)14/h6,19H,2-5H2,1H3,(H,13,14)(H,15,16)(H,17,18)
InChIKeyGXEBLMVDKORCQQ-UHFFFAOYSA-N
MW324.31 g/mol
LogP-0.93
Rot. Bonds11

About 2-[2-(1-carboxy-2-ethylsulfanylethoxy)acetyl]-2-hydroxybutanedioic acid

2-[2-(1-carboxy-2-ethylsulfanylethoxy)acetyl]-2-hydroxybutanedioic acid (PubChem CID 87815733) has the molecular formula C11H16O9S and a molecular weight of 324.31 g/mol. Its IUPAC name is 2-[2-(1-carboxy-2-ethylsulfanylethoxy)acetyl]-2-hydroxybutanedioic acid.

Molecular Properties

Compound Name2-[2-(1-carboxy-2-ethylsulfanylethoxy)acetyl]-2-hydroxybutanedioic acid
PubChem CID87815733
Molecular FormulaC11H16O9S
Molecular Weight324.31 g/mol
Exact Mass324.05
IUPAC Name2-[2-(1-carboxy-2-ethylsulfanylethoxy)acetyl]-2-hydroxybutanedioic acid
SMILESCCSCC(OCC(=O)C(O)(CC(=O)O)C(=O)O)C(=O)O
InChIInChI=1S/C11H16O9S/c1-2-21-5-6(9(15)16)20-4-7(12)11(19,10(17)18)3-8(13)14/h6,19H,2-5H2,1H3,(H,13,14)(H,15,16)(H,17,18)
InChIKeyGXEBLMVDKORCQQ-UHFFFAOYSA-N
XLogP-0.93
TPSA158.43 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.31
LogP ≤ 5-0.93
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

1-ethoxy-2-hydroxypropane-1,2,3-tricarboxylic acid
CID 56606822
2-ethoxy-3-(3-hydroxy-2-methylpropyl)sulfanylpropanoic acid
CID 66103885
2-hydroxy-2-tetradecanoylbutanedioic acid
CID 19930694
2-(1-carboxy-2-methylsulfanylethoxy)carbonyl-2-hydroxypentanedioic acid
CID 87816473
2-ethoxy-3-(2-methoxyethylsulfanyl)propanoic acid
CID 63098782
2-(3-butylsulfanyl-1-carboxypropoxy)carbonyl-2-hydroxypentanedioic acid
CID 87816185
2-(1-carboxy-3-ethylsulfanylpropoxy)carbonyl-2-hydroxy-3-methylbutanedioic acid
CID 87754660
2-hydroxy-1-oxopropane-1,2,3-tricarboxylic acid
CID 3014226
1-carboxyoxy-2-hydroxypropane-1,2,3-tricarboxylic acid
CID 87350226
2-ethoxy-4-(3-hydroxy-2-methylpropyl)sulfanylbutanoic acid
CID 66103884
(2R)-2-ethoxybutanedioic acid
CID 101245963
CID 159903683
CID 159903683

Frequently Asked Questions

What is the IUPAC name of 2-[2-(1-carboxy-2-ethylsulfanylethoxy)acetyl]-2-hydroxybutanedioic acid?
The IUPAC name of 2-[2-(1-carboxy-2-ethylsulfanylethoxy)acetyl]-2-hydroxybutanedioic acid (CID 87815733) is 2-[2-(1-carboxy-2-ethylsulfanylethoxy)acetyl]-2-hydroxybutanedioic acid.
What is the SMILES notation for 2-[2-(1-carboxy-2-ethylsulfanylethoxy)acetyl]-2-hydroxybutanedioic acid?
The canonical SMILES for 2-[2-(1-carboxy-2-ethylsulfanylethoxy)acetyl]-2-hydroxybutanedioic acid is CCSCC(OCC(=O)C(O)(CC(=O)O)C(=O)O)C(=O)O.
What is the InChIKey of 2-[2-(1-carboxy-2-ethylsulfanylethoxy)acetyl]-2-hydroxybutanedioic acid?
The InChIKey is GXEBLMVDKORCQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16O9S/c1-2-21-5-6(9(15)16)20-4-7(12)11(19,10(17)18)3-8(13)14/h6,19H,2-5H2,1H3,(H,13,14)(H,15,16)(H,17,18).
What are the key properties of 2-[2-(1-carboxy-2-ethylsulfanylethoxy)acetyl]-2-hydroxybutanedioic acid?
2-[2-(1-carboxy-2-ethylsulfanylethoxy)acetyl]-2-hydroxybutanedioic acid has a molecular weight of 324.31 g/mol, XLogP of -0.93, 11 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(1-carboxy-2-ethylsulfanylethoxy)acetyl]-2-hydroxybutanedioic acid is sourced from PubChem (CID 87815733), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).