sodium 1-amino-4-hydroxybutane-2-sulfonate

C4H10NNaO4S — CID 156630728

IUPACsodium 1-amino-4-hydroxybutane-2-sulfonate
SMILESNCC(CCO)S(=O)(=O)[O-].[Na+]
InChIInChI=1S/C4H11NO4S.Na/c5-3-4(1-2-6)10(7,8)9;/h4,6H,1-3,5H2,(H,7,8,9);/q;+1/p-1
InChIKeyBVOWKJFNLCKYTM-UHFFFAOYSA-M
MW191.18 g/mol
LogP-4.75
Rot. Bonds4

About sodium 1-amino-4-hydroxybutane-2-sulfonate

sodium 1-amino-4-hydroxybutane-2-sulfonate (PubChem CID 156630728) has the molecular formula C4H10NNaO4S and a molecular weight of 191.18 g/mol. Its IUPAC name is sodium 1-amino-4-hydroxybutane-2-sulfonate.

Molecular Properties

Compound Namesodium 1-amino-4-hydroxybutane-2-sulfonate
PubChem CID156630728
Molecular FormulaC4H10NNaO4S
Molecular Weight191.18 g/mol
Exact Mass191.02
IUPAC Namesodium 1-amino-4-hydroxybutane-2-sulfonate
SMILESNCC(CCO)S(=O)(=O)[O-].[Na+]
InChIInChI=1S/C4H11NO4S.Na/c5-3-4(1-2-6)10(7,8)9;/h4,6H,1-3,5H2,(H,7,8,9);/q;+1/p-1
InChIKeyBVOWKJFNLCKYTM-UHFFFAOYSA-M
XLogP-4.75
TPSA103.45 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500191.18
LogP ≤ 5-4.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze sodium 1-amino-4-hydroxybutane-2-sulfonate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of sodium 1-amino-4-hydroxybutane-2-sulfonate?
The IUPAC name of sodium 1-amino-4-hydroxybutane-2-sulfonate (CID 156630728) is sodium 1-amino-4-hydroxybutane-2-sulfonate.
What is the SMILES notation for sodium 1-amino-4-hydroxybutane-2-sulfonate?
The canonical SMILES for sodium 1-amino-4-hydroxybutane-2-sulfonate is NCC(CCO)S(=O)(=O)[O-].[Na+].
What is the InChIKey of sodium 1-amino-4-hydroxybutane-2-sulfonate?
The InChIKey is BVOWKJFNLCKYTM-UHFFFAOYSA-M. The full InChI is InChI=1S/C4H11NO4S.Na/c5-3-4(1-2-6)10(7,8)9;/h4,6H,1-3,5H2,(H,7,8,9);/q;+1/p-1.
What are the key properties of sodium 1-amino-4-hydroxybutane-2-sulfonate?
sodium 1-amino-4-hydroxybutane-2-sulfonate has a molecular weight of 191.18 g/mol, XLogP of -4.75, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 1-amino-4-hydroxybutane-2-sulfonate is sourced from PubChem (CID 156630728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).