1,1,1,3-tetrahydroxy-2-(methylamino)butane-2-sulfonic acid

C5H13NO7S — CID 141397077

IUPAC1,1,1,3-tetrahydroxy-2-(methylamino)butane-2-sulfonic acid
SMILESCNC(C(C)O)(C(O)(O)O)S(=O)(=O)O
InChIInChI=1S/C5H13NO7S/c1-3(7)4(6-2,5(8,9)10)14(11,12)13/h3,6-10H,1-2H3,(H,11,12,13)
InChIKeyXLGCXEVLUXQZTA-UHFFFAOYSA-N
MW231.23 g/mol
LogP-3.20
Rot. Bonds4

About 1,1,1,3-tetrahydroxy-2-(methylamino)butane-2-sulfonic acid

1,1,1,3-tetrahydroxy-2-(methylamino)butane-2-sulfonic acid (PubChem CID 141397077) has the molecular formula C5H13NO7S and a molecular weight of 231.23 g/mol. Its IUPAC name is 1,1,1,3-tetrahydroxy-2-(methylamino)butane-2-sulfonic acid.

Molecular Properties

Compound Name1,1,1,3-tetrahydroxy-2-(methylamino)butane-2-sulfonic acid
PubChem CID141397077
Molecular FormulaC5H13NO7S
Molecular Weight231.23 g/mol
Exact Mass231.04
IUPAC Name1,1,1,3-tetrahydroxy-2-(methylamino)butane-2-sulfonic acid
SMILESCNC(C(C)O)(C(O)(O)O)S(=O)(=O)O
InChIInChI=1S/C5H13NO7S/c1-3(7)4(6-2,5(8,9)10)14(11,12)13/h3,6-10H,1-2H3,(H,11,12,13)
InChIKeyXLGCXEVLUXQZTA-UHFFFAOYSA-N
XLogP-3.20
TPSA147.32 Ų
H-Bond Donors6
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500231.23
LogP ≤ 5-3.20
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Analyze 1,1,1,3-tetrahydroxy-2-(methylamino)butane-2-sulfonic acid 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 1,1,1,3-tetrahydroxy-2-(methylamino)butane-2-sulfonic acid?
The IUPAC name of 1,1,1,3-tetrahydroxy-2-(methylamino)butane-2-sulfonic acid (CID 141397077) is 1,1,1,3-tetrahydroxy-2-(methylamino)butane-2-sulfonic acid.
What is the SMILES notation for 1,1,1,3-tetrahydroxy-2-(methylamino)butane-2-sulfonic acid?
The canonical SMILES for 1,1,1,3-tetrahydroxy-2-(methylamino)butane-2-sulfonic acid is CNC(C(C)O)(C(O)(O)O)S(=O)(=O)O.
What is the InChIKey of 1,1,1,3-tetrahydroxy-2-(methylamino)butane-2-sulfonic acid?
The InChIKey is XLGCXEVLUXQZTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H13NO7S/c1-3(7)4(6-2,5(8,9)10)14(11,12)13/h3,6-10H,1-2H3,(H,11,12,13).
What are the key properties of 1,1,1,3-tetrahydroxy-2-(methylamino)butane-2-sulfonic acid?
1,1,1,3-tetrahydroxy-2-(methylamino)butane-2-sulfonic acid has a molecular weight of 231.23 g/mol, XLogP of -3.20, 4 rotatable bonds, 6 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,1,3-tetrahydroxy-2-(methylamino)butane-2-sulfonic acid is sourced from PubChem (CID 141397077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).