2-amino-4,4,4-trihydroxybutane-1-sulfonic acid

C4H11NO6S — CID 57007604

IUPAC2-amino-4,4,4-trihydroxybutane-1-sulfonic acid
SMILESNC(CC(O)(O)O)CS(=O)(=O)O
InChIInChI=1S/C4H11NO6S/c5-3(1-4(6,7)8)2-12(9,10)11/h3,6-8H,1-2,5H2,(H,9,10,11)
InChIKeyWEYJXNZWBZJUED-UHFFFAOYSA-N
MW201.20 g/mol
LogP-2.78
Rot. Bonds4

About 2-amino-4,4,4-trihydroxybutane-1-sulfonic acid

2-amino-4,4,4-trihydroxybutane-1-sulfonic acid (PubChem CID 57007604) has the molecular formula C4H11NO6S and a molecular weight of 201.20 g/mol. Its IUPAC name is 2-amino-4,4,4-trihydroxybutane-1-sulfonic acid.

Molecular Properties

Compound Name2-amino-4,4,4-trihydroxybutane-1-sulfonic acid
PubChem CID57007604
Molecular FormulaC4H11NO6S
Molecular Weight201.20 g/mol
Exact Mass201.03
IUPAC Name2-amino-4,4,4-trihydroxybutane-1-sulfonic acid
SMILESNC(CC(O)(O)O)CS(=O)(=O)O
InChIInChI=1S/C4H11NO6S/c5-3(1-4(6,7)8)2-12(9,10)11/h3,6-8H,1-2,5H2,(H,9,10,11)
InChIKeyWEYJXNZWBZJUED-UHFFFAOYSA-N
XLogP-2.78
TPSA141.08 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500201.20
LogP ≤ 5-2.78
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-amino-4,4,4-trihydroxybutane-1-sulfonic acid?
The IUPAC name of 2-amino-4,4,4-trihydroxybutane-1-sulfonic acid (CID 57007604) is 2-amino-4,4,4-trihydroxybutane-1-sulfonic acid.
What is the SMILES notation for 2-amino-4,4,4-trihydroxybutane-1-sulfonic acid?
The canonical SMILES for 2-amino-4,4,4-trihydroxybutane-1-sulfonic acid is NC(CC(O)(O)O)CS(=O)(=O)O.
What is the InChIKey of 2-amino-4,4,4-trihydroxybutane-1-sulfonic acid?
The InChIKey is WEYJXNZWBZJUED-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H11NO6S/c5-3(1-4(6,7)8)2-12(9,10)11/h3,6-8H,1-2,5H2,(H,9,10,11).
What are the key properties of 2-amino-4,4,4-trihydroxybutane-1-sulfonic acid?
2-amino-4,4,4-trihydroxybutane-1-sulfonic acid has a molecular weight of 201.20 g/mol, XLogP of -2.78, 4 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-4,4,4-trihydroxybutane-1-sulfonic acid is sourced from PubChem (CID 57007604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).