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

C4H11NO6S — CID 19080827

IUPAC1-amino-4,4,4-trihydroxybutane-2-sulfonic acid
SMILESNCC(CC(O)(O)O)S(=O)(=O)O
InChIInChI=1S/C4H11NO6S/c5-2-3(12(9,10)11)1-4(6,7)8/h3,6-8H,1-2,5H2,(H,9,10,11)
InChIKeyKFIFKXGGFPLQFW-UHFFFAOYSA-N
MW201.20 g/mol
LogP-2.78
Rot. Bonds4

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

1-amino-4,4,4-trihydroxybutane-2-sulfonic acid (PubChem CID 19080827) has the molecular formula C4H11NO6S and a molecular weight of 201.20 g/mol. Its IUPAC name is 1-amino-4,4,4-trihydroxybutane-2-sulfonic acid.

Molecular Properties

Compound Name1-amino-4,4,4-trihydroxybutane-2-sulfonic acid
PubChem CID19080827
Molecular FormulaC4H11NO6S
Molecular Weight201.20 g/mol
Exact Mass201.03
IUPAC Name1-amino-4,4,4-trihydroxybutane-2-sulfonic acid
SMILESNCC(CC(O)(O)O)S(=O)(=O)O
InChIInChI=1S/C4H11NO6S/c5-2-3(12(9,10)11)1-4(6,7)8/h3,6-8H,1-2,5H2,(H,9,10,11)
InChIKeyKFIFKXGGFPLQFW-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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Related Compounds

1-Amino-4-hydroxybutane-2-sulfonic acid
CID 20233462
2-Hydroxyethyl-2-amino ethane sulfonic acid sodium salt
CID 156630728
2-(Tris-hydroxymethyl)-aminoethane sulfonic acid
CID 129717724
4,4,4-Trihydroxy-1-(methylamino)butane-1-sulfonic acid
CID 20441765
4-Amino-2-sulfobutanoic acid
CID 20561413
4-Amino-3-sulfobutanoic acid
CID 20561417
1-Amino-4,4,4-trihydroxybutane-1-sulfonic acid
CID 22463745
4-Amino-1-hydroxybutane-2-sulfonic acid
CID 23069357
1-Amino-4,4-dihydroxybutane-2-sulfonic acid
CID 23505127
2-Amino-4,4,4-trihydroxybutane-1-sulfonic acid
CID 57007604
(2S)-1-amino-4-hydroxybutane-2-sulfonic acid
CID 87357144
1-Amino-3,3-dihydroxybutane-2-sulfonic acid
CID 87794900

Frequently Asked Questions

What is the IUPAC name of 1-amino-4,4,4-trihydroxybutane-2-sulfonic acid?
The IUPAC name of 1-amino-4,4,4-trihydroxybutane-2-sulfonic acid (CID 19080827) is 1-amino-4,4,4-trihydroxybutane-2-sulfonic acid.
What is the SMILES notation for 1-amino-4,4,4-trihydroxybutane-2-sulfonic acid?
The canonical SMILES for 1-amino-4,4,4-trihydroxybutane-2-sulfonic acid is NCC(CC(O)(O)O)S(=O)(=O)O.
What is the InChIKey of 1-amino-4,4,4-trihydroxybutane-2-sulfonic acid?
The InChIKey is KFIFKXGGFPLQFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H11NO6S/c5-2-3(12(9,10)11)1-4(6,7)8/h3,6-8H,1-2,5H2,(H,9,10,11).
What are the key properties of 1-amino-4,4,4-trihydroxybutane-2-sulfonic acid?
1-amino-4,4,4-trihydroxybutane-2-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 1-amino-4,4,4-trihydroxybutane-2-sulfonic acid is sourced from PubChem (CID 19080827), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).