sodium 4-[3-[2-hydroxyethyl(methyl)amino]propanoylamino]-4-methyl-1,1-dioxothiolane-3-sulfonate

C11H21N2NaO7S2 — CID 23679854

IUPACsodium 4-[3-[2-hydroxyethyl(methyl)amino]propanoylamino]-4-methyl-1,1-dioxothiolane-3-sulfonate
SMILESCN(CCO)CCC(=O)NC1(C)CS(=O)(=O)CC1S(=O)(=O)[O-].[Na+]
InChIInChI=1S/C11H22N2O7S2.Na/c1-11(12-10(15)3-4-13(2)5-6-14)8-21(16,17)7-9(11)22(18,19)20;/h9,14H,3-8H2,1-2H3,(H,12,15)(H,18,19,20);/q;+1/p-1
InChIKeyOGXNAPNKLDCUFP-UHFFFAOYSA-M
MW380.42 g/mol
LogP-5.48
Rot. Bonds7

About sodium 4-[3-[2-hydroxyethyl(methyl)amino]propanoylamino]-4-methyl-1,1-dioxothiolane-3-sulfonate

sodium 4-[3-[2-hydroxyethyl(methyl)amino]propanoylamino]-4-methyl-1,1-dioxothiolane-3-sulfonate (PubChem CID 23679854) has the molecular formula C11H21N2NaO7S2 and a molecular weight of 380.42 g/mol. Its IUPAC name is sodium 4-[3-[2-hydroxyethyl(methyl)amino]propanoylamino]-4-methyl-1,1-dioxothiolane-3-sulfonate.

Molecular Properties

Compound Namesodium 4-[3-[2-hydroxyethyl(methyl)amino]propanoylamino]-4-methyl-1,1-dioxothiolane-3-sulfonate
PubChem CID23679854
Molecular FormulaC11H21N2NaO7S2
Molecular Weight380.42 g/mol
Exact Mass380.07
IUPAC Namesodium 4-[3-[2-hydroxyethyl(methyl)amino]propanoylamino]-4-methyl-1,1-dioxothiolane-3-sulfonate
SMILESCN(CCO)CCC(=O)NC1(C)CS(=O)(=O)CC1S(=O)(=O)[O-].[Na+]
InChIInChI=1S/C11H22N2O7S2.Na/c1-11(12-10(15)3-4-13(2)5-6-14)8-21(16,17)7-9(11)22(18,19)20;/h9,14H,3-8H2,1-2H3,(H,12,15)(H,18,19,20);/q;+1/p-1
InChIKeyOGXNAPNKLDCUFP-UHFFFAOYSA-M
XLogP-5.48
TPSA143.91 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.42
LogP ≤ 5-5.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of sodium 4-[3-[2-hydroxyethyl(methyl)amino]propanoylamino]-4-methyl-1,1-dioxothiolane-3-sulfonate?
The IUPAC name of sodium 4-[3-[2-hydroxyethyl(methyl)amino]propanoylamino]-4-methyl-1,1-dioxothiolane-3-sulfonate (CID 23679854) is sodium 4-[3-[2-hydroxyethyl(methyl)amino]propanoylamino]-4-methyl-1,1-dioxothiolane-3-sulfonate.
What is the SMILES notation for sodium 4-[3-[2-hydroxyethyl(methyl)amino]propanoylamino]-4-methyl-1,1-dioxothiolane-3-sulfonate?
The canonical SMILES for sodium 4-[3-[2-hydroxyethyl(methyl)amino]propanoylamino]-4-methyl-1,1-dioxothiolane-3-sulfonate is CN(CCO)CCC(=O)NC1(C)CS(=O)(=O)CC1S(=O)(=O)[O-].[Na+].
What is the InChIKey of sodium 4-[3-[2-hydroxyethyl(methyl)amino]propanoylamino]-4-methyl-1,1-dioxothiolane-3-sulfonate?
The InChIKey is OGXNAPNKLDCUFP-UHFFFAOYSA-M. The full InChI is InChI=1S/C11H22N2O7S2.Na/c1-11(12-10(15)3-4-13(2)5-6-14)8-21(16,17)7-9(11)22(18,19)20;/h9,14H,3-8H2,1-2H3,(H,12,15)(H,18,19,20);/q;+1/p-1.
What are the key properties of sodium 4-[3-[2-hydroxyethyl(methyl)amino]propanoylamino]-4-methyl-1,1-dioxothiolane-3-sulfonate?
sodium 4-[3-[2-hydroxyethyl(methyl)amino]propanoylamino]-4-methyl-1,1-dioxothiolane-3-sulfonate has a molecular weight of 380.42 g/mol, XLogP of -5.48, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 4-[3-[2-hydroxyethyl(methyl)amino]propanoylamino]-4-methyl-1,1-dioxothiolane-3-sulfonate is sourced from PubChem (CID 23679854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).