sodium 2-[3-(2-hydroxyethylamino)propanoylamino]-2-methylpropane-1-sulfonate

C9H19N2NaO5S — CID 140659927

IUPACsodium 2-[3-(2-hydroxyethylamino)propanoylamino]-2-methylpropane-1-sulfonate
SMILESCC(C)(CS(=O)(=O)[O-])NC(=O)CCNCCO.[Na+]
InChIInChI=1S/C9H20N2O5S.Na/c1-9(2,7-17(14,15)16)11-8(13)3-4-10-5-6-12;/h10,12H,3-7H2,1-2H3,(H,11,13)(H,14,15,16);/q;+1/p-1
InChIKeyCEZURRWRJGIZNQ-UHFFFAOYSA-M
MW290.32 g/mol
LogP-4.60
Rot. Bonds8

About sodium 2-[3-(2-hydroxyethylamino)propanoylamino]-2-methylpropane-1-sulfonate

sodium 2-[3-(2-hydroxyethylamino)propanoylamino]-2-methylpropane-1-sulfonate (PubChem CID 140659927) has the molecular formula C9H19N2NaO5S and a molecular weight of 290.32 g/mol. Its IUPAC name is sodium 2-[3-(2-hydroxyethylamino)propanoylamino]-2-methylpropane-1-sulfonate.

Molecular Properties

Compound Namesodium 2-[3-(2-hydroxyethylamino)propanoylamino]-2-methylpropane-1-sulfonate
PubChem CID140659927
Molecular FormulaC9H19N2NaO5S
Molecular Weight290.32 g/mol
Exact Mass290.09
IUPAC Namesodium 2-[3-(2-hydroxyethylamino)propanoylamino]-2-methylpropane-1-sulfonate
SMILESCC(C)(CS(=O)(=O)[O-])NC(=O)CCNCCO.[Na+]
InChIInChI=1S/C9H20N2O5S.Na/c1-9(2,7-17(14,15)16)11-8(13)3-4-10-5-6-12;/h10,12H,3-7H2,1-2H3,(H,11,13)(H,14,15,16);/q;+1/p-1
InChIKeyCEZURRWRJGIZNQ-UHFFFAOYSA-M
XLogP-4.60
TPSA118.56 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.32
LogP ≤ 5-4.60
H-Bond Donors ≤ 53
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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Related Compounds

2-[3-[2-Hydroxyethyl(dimethyl)azaniumyl]propanoylamino]-2-methylpropane-1-sulfonate
CID 1973720
sodium 4-{[N-(2-hydroxyethyl)-N-methyl-beta-alanyl]amino}-4-methyltetrahydrothiophene-3-sulfonate 1,1-dioxide
CID 23679854
(2-Amino-2-methylpropyl) 3-acetamidopropane-1-sulfonate
CID 25216530
2-[3-(2-Hydroxypropylamino)propanoylamino]-2-methylpropane-1-sulfonic acid
CID 117705191
2-[3-(Ethylamino)propanoylamino]-2-methylpropane-1-sulfonic acid
CID 117705192
2-[3-(2-Hydroxyethylamino)propanoylamino]-2-methylpropane-1-sulfonic acid
CID 117705194
2-Methyl-2-[3-(2-sulfoethylamino)propanoylamino]propane-1-sulfonic acid
CID 117705475
N-[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]-3-[3-(methyldisulfanyl)propylamino]propanamide
CID 132226045
Sodium 2-[3-(2-aminoethylamino)propanoylamino]-2-methylpropane-1-sulfonate
CID 140130442
Sodium;2-[3-(2-aminoethylamino)propanoylamino]-2-methylpropane-1-sulfonate;hydrate
CID 140130443
Sodium 2-[3-(2-hydroxypropylamino)propanoylamino]-2-methylpropane-1-sulfonate
CID 140659926
3-[Dimethyl-[3-(propanoylamino)propyl]azaniumyl]-2-hydroxypropane-1-sulfonate
CID 155644151

Frequently Asked Questions

What is the IUPAC name of sodium 2-[3-(2-hydroxyethylamino)propanoylamino]-2-methylpropane-1-sulfonate?
The IUPAC name of sodium 2-[3-(2-hydroxyethylamino)propanoylamino]-2-methylpropane-1-sulfonate (CID 140659927) is sodium 2-[3-(2-hydroxyethylamino)propanoylamino]-2-methylpropane-1-sulfonate.
What is the SMILES notation for sodium 2-[3-(2-hydroxyethylamino)propanoylamino]-2-methylpropane-1-sulfonate?
The canonical SMILES for sodium 2-[3-(2-hydroxyethylamino)propanoylamino]-2-methylpropane-1-sulfonate is CC(C)(CS(=O)(=O)[O-])NC(=O)CCNCCO.[Na+].
What is the InChIKey of sodium 2-[3-(2-hydroxyethylamino)propanoylamino]-2-methylpropane-1-sulfonate?
The InChIKey is CEZURRWRJGIZNQ-UHFFFAOYSA-M. The full InChI is InChI=1S/C9H20N2O5S.Na/c1-9(2,7-17(14,15)16)11-8(13)3-4-10-5-6-12;/h10,12H,3-7H2,1-2H3,(H,11,13)(H,14,15,16);/q;+1/p-1.
What are the key properties of sodium 2-[3-(2-hydroxyethylamino)propanoylamino]-2-methylpropane-1-sulfonate?
sodium 2-[3-(2-hydroxyethylamino)propanoylamino]-2-methylpropane-1-sulfonate has a molecular weight of 290.32 g/mol, XLogP of -4.60, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 2-[3-(2-hydroxyethylamino)propanoylamino]-2-methylpropane-1-sulfonate is sourced from PubChem (CID 140659927), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).