1-amino-4-hydroxy-3,3-bis(hydroxymethyl)butane-1-sulfonic acid

C6H15NO6S — CID 21248699

IUPAC1-amino-4-hydroxy-3,3-bis(hydroxymethyl)butane-1-sulfonic acid
SMILESNC(CC(CO)(CO)CO)S(=O)(=O)O
InChIInChI=1S/C6H15NO6S/c7-5(14(11,12)13)1-6(2-8,3-9)4-10/h5,8-10H,1-4,7H2,(H,11,12,13)
InChIKeyDBEDTBJGEXDPBT-UHFFFAOYSA-N
MW229.25 g/mol
LogP-2.49
Rot. Bonds6

About 1-amino-4-hydroxy-3,3-bis(hydroxymethyl)butane-1-sulfonic acid

1-amino-4-hydroxy-3,3-bis(hydroxymethyl)butane-1-sulfonic acid (PubChem CID 21248699) has the molecular formula C6H15NO6S and a molecular weight of 229.25 g/mol. Its IUPAC name is 1-amino-4-hydroxy-3,3-bis(hydroxymethyl)butane-1-sulfonic acid.

Molecular Properties

Compound Name1-amino-4-hydroxy-3,3-bis(hydroxymethyl)butane-1-sulfonic acid
PubChem CID21248699
Molecular FormulaC6H15NO6S
Molecular Weight229.25 g/mol
Exact Mass229.06
IUPAC Name1-amino-4-hydroxy-3,3-bis(hydroxymethyl)butane-1-sulfonic acid
SMILESNC(CC(CO)(CO)CO)S(=O)(=O)O
InChIInChI=1S/C6H15NO6S/c7-5(14(11,12)13)1-6(2-8,3-9)4-10/h5,8-10H,1-4,7H2,(H,11,12,13)
InChIKeyDBEDTBJGEXDPBT-UHFFFAOYSA-N
XLogP-2.49
TPSA141.08 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.25
LogP ≤ 5-2.49
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

tetrasodium;1,6-diaminohexane-1,6-disulfonic acid;hydride
CID 175094997
1-amino-2-sulfanylethanesulfonic acid
CID 18184067
1-amino-3-(2-aminoethyldisulfanyl)-3-methylbutane-1-sulfonic acid
CID 175821762
2,2-bis(hydroxymethyl)propane-1,3-diol;2,2,3,3-tetrasulfopropanoic acid
CID 175440805
1-aminooctadecane-1-sulfonic acid
CID 87917836
(2S)-2-amino-3-sulfanylpropanoic acid;2,2-bis(hydroxymethyl)propane-1,3-diol
CID 157271832
4-silylbutane-2-sulfonic acid
CID 175153997
3-amino-6-hydroxyhexane-1-sulfonic acid
CID 54526006
2-amino-6-hydroxyhexane-1-sulfonic acid
CID 175063690
(2S,3R)-3-aminobutane-2-sulfonic acid
CID 123572619
2,2-bis(hydroxymethyl)(113C)propane-1,3-diol
CID 162343547
2-(hydroxymethyl)-2-propylpropane-1,3-diol;methanesulfonic acid
CID 86744882

Frequently Asked Questions

What is the IUPAC name of 1-amino-4-hydroxy-3,3-bis(hydroxymethyl)butane-1-sulfonic acid?
The IUPAC name of 1-amino-4-hydroxy-3,3-bis(hydroxymethyl)butane-1-sulfonic acid (CID 21248699) is 1-amino-4-hydroxy-3,3-bis(hydroxymethyl)butane-1-sulfonic acid.
What is the SMILES notation for 1-amino-4-hydroxy-3,3-bis(hydroxymethyl)butane-1-sulfonic acid?
The canonical SMILES for 1-amino-4-hydroxy-3,3-bis(hydroxymethyl)butane-1-sulfonic acid is NC(CC(CO)(CO)CO)S(=O)(=O)O.
What is the InChIKey of 1-amino-4-hydroxy-3,3-bis(hydroxymethyl)butane-1-sulfonic acid?
The InChIKey is DBEDTBJGEXDPBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H15NO6S/c7-5(14(11,12)13)1-6(2-8,3-9)4-10/h5,8-10H,1-4,7H2,(H,11,12,13).
What are the key properties of 1-amino-4-hydroxy-3,3-bis(hydroxymethyl)butane-1-sulfonic acid?
1-amino-4-hydroxy-3,3-bis(hydroxymethyl)butane-1-sulfonic acid has a molecular weight of 229.25 g/mol, XLogP of -2.49, 6 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-amino-4-hydroxy-3,3-bis(hydroxymethyl)butane-1-sulfonic acid is sourced from PubChem (CID 21248699), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).