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

C4H11NO6S — CID 22463745

IUPAC1-amino-4,4,4-trihydroxybutane-1-sulfonic acid
SMILESNC(CCC(O)(O)O)S(=O)(=O)O
InChIInChI=1S/C4H11NO6S/c5-3(12(9,10)11)1-2-4(6,7)8/h3,6-8H,1-2,5H2,(H,9,10,11)
InChIKeyAIEATXBBHMVTNJ-UHFFFAOYSA-N
MW201.20 g/mol
LogP-2.43
Rot. Bonds4

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

1-amino-4,4,4-trihydroxybutane-1-sulfonic acid (PubChem CID 22463745) has the molecular formula C4H11NO6S and a molecular weight of 201.20 g/mol. Its IUPAC name is 1-amino-4,4,4-trihydroxybutane-1-sulfonic acid.

Molecular Properties

Compound Name1-amino-4,4,4-trihydroxybutane-1-sulfonic acid
PubChem CID22463745
Molecular FormulaC4H11NO6S
Molecular Weight201.20 g/mol
Exact Mass201.03
IUPAC Name1-amino-4,4,4-trihydroxybutane-1-sulfonic acid
SMILESNC(CCC(O)(O)O)S(=O)(=O)O
InChIInChI=1S/C4H11NO6S/c5-3(12(9,10)11)1-2-4(6,7)8/h3,6-8H,1-2,5H2,(H,9,10,11)
InChIKeyAIEATXBBHMVTNJ-UHFFFAOYSA-N
XLogP-2.43
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 ≤ 5-2.43
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-(Tris-hydroxymethyl)-aminoethane sulfonic acid
CID 129717724
1-Amino-4,4,4-trihydroxybutane-2-sulfonic acid
CID 19080827
4,4,4-Trihydroxy-1-(methylamino)butane-1-sulfonic acid
CID 20441765
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
4-Amino-4-sulfobutanoic acid
CID 87843037
5-Amino-1,1,1-trihydroxypentane-3-sulfonic acid
CID 88087638
4-Amino-1,1,1-trihydroxy-2-methylbutane-2-sulfonic acid
CID 141397078

Frequently Asked Questions

What is the IUPAC name of 1-amino-4,4,4-trihydroxybutane-1-sulfonic acid?
The IUPAC name of 1-amino-4,4,4-trihydroxybutane-1-sulfonic acid (CID 22463745) is 1-amino-4,4,4-trihydroxybutane-1-sulfonic acid.
What is the SMILES notation for 1-amino-4,4,4-trihydroxybutane-1-sulfonic acid?
The canonical SMILES for 1-amino-4,4,4-trihydroxybutane-1-sulfonic acid is NC(CCC(O)(O)O)S(=O)(=O)O.
What is the InChIKey of 1-amino-4,4,4-trihydroxybutane-1-sulfonic acid?
The InChIKey is AIEATXBBHMVTNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H11NO6S/c5-3(12(9,10)11)1-2-4(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-1-sulfonic acid?
1-amino-4,4,4-trihydroxybutane-1-sulfonic acid has a molecular weight of 201.20 g/mol, XLogP of -2.43, 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-1-sulfonic acid is sourced from PubChem (CID 22463745), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).