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

C10H21N2NaO5S — CID 140659926

IUPACsodium 2-[3-(2-hydroxypropylamino)propanoylamino]-2-methylpropane-1-sulfonate
SMILESCC(O)CNCCC(=O)NC(C)(C)CS(=O)(=O)[O-].[Na+]
InChIInChI=1S/C10H22N2O5S.Na/c1-8(13)6-11-5-4-9(14)12-10(2,3)7-18(15,16)17;/h8,11,13H,4-7H2,1-3H3,(H,12,14)(H,15,16,17);/q;+1/p-1
InChIKeyUDLRQGWXYQZWLK-UHFFFAOYSA-M
MW304.34 g/mol
LogP-4.21
Rot. Bonds8

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

sodium 2-[3-(2-hydroxypropylamino)propanoylamino]-2-methylpropane-1-sulfonate (PubChem CID 140659926) has the molecular formula C10H21N2NaO5S and a molecular weight of 304.34 g/mol. Its IUPAC name is sodium 2-[3-(2-hydroxypropylamino)propanoylamino]-2-methylpropane-1-sulfonate.

Molecular Properties

Compound Namesodium 2-[3-(2-hydroxypropylamino)propanoylamino]-2-methylpropane-1-sulfonate
PubChem CID140659926
Molecular FormulaC10H21N2NaO5S
Molecular Weight304.34 g/mol
Exact Mass304.11
IUPAC Namesodium 2-[3-(2-hydroxypropylamino)propanoylamino]-2-methylpropane-1-sulfonate
SMILESCC(O)CNCCC(=O)NC(C)(C)CS(=O)(=O)[O-].[Na+]
InChIInChI=1S/C10H22N2O5S.Na/c1-8(13)6-11-5-4-9(14)12-10(2,3)7-18(15,16)17;/h8,11,13H,4-7H2,1-3H3,(H,12,14)(H,15,16,17);/q;+1/p-1
InChIKeyUDLRQGWXYQZWLK-UHFFFAOYSA-M
XLogP-4.21
TPSA118.56 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.34
LogP ≤ 5-4.21
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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Frequently Asked Questions

What is the IUPAC name of sodium 2-[3-(2-hydroxypropylamino)propanoylamino]-2-methylpropane-1-sulfonate?
The IUPAC name of sodium 2-[3-(2-hydroxypropylamino)propanoylamino]-2-methylpropane-1-sulfonate (CID 140659926) is sodium 2-[3-(2-hydroxypropylamino)propanoylamino]-2-methylpropane-1-sulfonate.
What is the SMILES notation for sodium 2-[3-(2-hydroxypropylamino)propanoylamino]-2-methylpropane-1-sulfonate?
The canonical SMILES for sodium 2-[3-(2-hydroxypropylamino)propanoylamino]-2-methylpropane-1-sulfonate is CC(O)CNCCC(=O)NC(C)(C)CS(=O)(=O)[O-].[Na+].
What is the InChIKey of sodium 2-[3-(2-hydroxypropylamino)propanoylamino]-2-methylpropane-1-sulfonate?
The InChIKey is UDLRQGWXYQZWLK-UHFFFAOYSA-M. The full InChI is InChI=1S/C10H22N2O5S.Na/c1-8(13)6-11-5-4-9(14)12-10(2,3)7-18(15,16)17;/h8,11,13H,4-7H2,1-3H3,(H,12,14)(H,15,16,17);/q;+1/p-1.
What are the key properties of sodium 2-[3-(2-hydroxypropylamino)propanoylamino]-2-methylpropane-1-sulfonate?
sodium 2-[3-(2-hydroxypropylamino)propanoylamino]-2-methylpropane-1-sulfonate has a molecular weight of 304.34 g/mol, XLogP of -4.21, 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-hydroxypropylamino)propanoylamino]-2-methylpropane-1-sulfonate is sourced from PubChem (CID 140659926), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).