2-[3-(9-methoxy-11-oxododecyl)sulfanylpropanoylamino]-2-methylpropane-1-sulfonic acid

C20H39NO6S2 — CID 20802114

IUPAC2-[3-(9-methoxy-11-oxododecyl)sulfanylpropanoylamino]-2-methylpropane-1-sulfonic acid
SMILESCOC(CCCCCCCCSCCC(=O)NC(C)(C)CS(=O)(=O)O)CC(C)=O
InChIInChI=1S/C20H39NO6S2/c1-17(22)15-18(27-4)11-9-7-5-6-8-10-13-28-14-12-19(23)21-20(2,3)16-29(24,25)26/h18H,5-16H2,1-4H3,(H,21,23)(H,24,25,26)
InChIKeyCTRCDISBIJCKED-UHFFFAOYSA-N
MW453.67 g/mol
LogP3.62
Rot. Bonds18

About 2-[3-(9-methoxy-11-oxododecyl)sulfanylpropanoylamino]-2-methylpropane-1-sulfonic acid

2-[3-(9-methoxy-11-oxododecyl)sulfanylpropanoylamino]-2-methylpropane-1-sulfonic acid (PubChem CID 20802114) has the molecular formula C20H39NO6S2 and a molecular weight of 453.67 g/mol. Its IUPAC name is 2-[3-(9-methoxy-11-oxododecyl)sulfanylpropanoylamino]-2-methylpropane-1-sulfonic acid.

Molecular Properties

Compound Name2-[3-(9-methoxy-11-oxododecyl)sulfanylpropanoylamino]-2-methylpropane-1-sulfonic acid
PubChem CID20802114
Molecular FormulaC20H39NO6S2
Molecular Weight453.67 g/mol
Exact Mass453.22
IUPAC Name2-[3-(9-methoxy-11-oxododecyl)sulfanylpropanoylamino]-2-methylpropane-1-sulfonic acid
SMILESCOC(CCCCCCCCSCCC(=O)NC(C)(C)CS(=O)(=O)O)CC(C)=O
InChIInChI=1S/C20H39NO6S2/c1-17(22)15-18(27-4)11-9-7-5-6-8-10-13-28-14-12-19(23)21-20(2,3)16-29(24,25)26/h18H,5-16H2,1-4H3,(H,21,23)(H,24,25,26)
InChIKeyCTRCDISBIJCKED-UHFFFAOYSA-N
XLogP3.62
TPSA109.77 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds18
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.67
LogP ≤ 53.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', '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-[3-(9-methoxy-11-oxododecyl)sulfanylpropanoylamino]-2-methylpropane-1-sulfonic acid?
The IUPAC name of 2-[3-(9-methoxy-11-oxododecyl)sulfanylpropanoylamino]-2-methylpropane-1-sulfonic acid (CID 20802114) is 2-[3-(9-methoxy-11-oxododecyl)sulfanylpropanoylamino]-2-methylpropane-1-sulfonic acid.
What is the SMILES notation for 2-[3-(9-methoxy-11-oxododecyl)sulfanylpropanoylamino]-2-methylpropane-1-sulfonic acid?
The canonical SMILES for 2-[3-(9-methoxy-11-oxododecyl)sulfanylpropanoylamino]-2-methylpropane-1-sulfonic acid is COC(CCCCCCCCSCCC(=O)NC(C)(C)CS(=O)(=O)O)CC(C)=O.
What is the InChIKey of 2-[3-(9-methoxy-11-oxododecyl)sulfanylpropanoylamino]-2-methylpropane-1-sulfonic acid?
The InChIKey is CTRCDISBIJCKED-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H39NO6S2/c1-17(22)15-18(27-4)11-9-7-5-6-8-10-13-28-14-12-19(23)21-20(2,3)16-29(24,25)26/h18H,5-16H2,1-4H3,(H,21,23)(H,24,25,26).
What are the key properties of 2-[3-(9-methoxy-11-oxododecyl)sulfanylpropanoylamino]-2-methylpropane-1-sulfonic acid?
2-[3-(9-methoxy-11-oxododecyl)sulfanylpropanoylamino]-2-methylpropane-1-sulfonic acid has a molecular weight of 453.67 g/mol, XLogP of 3.62, 18 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(9-methoxy-11-oxododecyl)sulfanylpropanoylamino]-2-methylpropane-1-sulfonic acid is sourced from PubChem (CID 20802114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).