4-amino-1,1,1-trihydroxy-2-methylbutane-2-sulfonic acid

C5H13NO6S — CID 141397078

IUPAC4-amino-1,1,1-trihydroxy-2-methylbutane-2-sulfonic acid
SMILESCC(CCN)(C(O)(O)O)S(=O)(=O)O
InChIInChI=1S/C5H13NO6S/c1-4(2-3-6,5(7,8)9)13(10,11)12/h7-9H,2-3,6H2,1H3,(H,10,11,12)
InChIKeyLKNKIVLOZIITCD-UHFFFAOYSA-N
MW215.23 g/mol
LogP-2.39
Rot. Bonds4

About 4-amino-1,1,1-trihydroxy-2-methylbutane-2-sulfonic acid

4-amino-1,1,1-trihydroxy-2-methylbutane-2-sulfonic acid (PubChem CID 141397078) has the molecular formula C5H13NO6S and a molecular weight of 215.23 g/mol. Its IUPAC name is 4-amino-1,1,1-trihydroxy-2-methylbutane-2-sulfonic acid.

Molecular Properties

Compound Name4-amino-1,1,1-trihydroxy-2-methylbutane-2-sulfonic acid
PubChem CID141397078
Molecular FormulaC5H13NO6S
Molecular Weight215.23 g/mol
Exact Mass215.05
IUPAC Name4-amino-1,1,1-trihydroxy-2-methylbutane-2-sulfonic acid
SMILESCC(CCN)(C(O)(O)O)S(=O)(=O)O
InChIInChI=1S/C5H13NO6S/c1-4(2-3-6,5(7,8)9)13(10,11)12/h7-9H,2-3,6H2,1H3,(H,10,11,12)
InChIKeyLKNKIVLOZIITCD-UHFFFAOYSA-N
XLogP-2.39
TPSA141.08 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500215.23
LogP ≤ 5-2.39
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

(Hydroxymethyl)methyl-3-aminopropanesulfonic acid
CID 17821717
1-Amino-4,4,4-trihydroxybutane-2-sulfonic acid
CID 19080827
1-Amino-4,4,4-trihydroxybutane-1-sulfonic acid
CID 22463745
1-Amino-3-(hydroxymethyl)pentane-3-sulfonic acid
CID 87837544
5-Amino-1,1,1-trihydroxy-2-methylpentane-2-sulfonic acid
CID 90008430
3-Amino-1,1,1-trihydroxy-2-methylpropane-2-sulfonic acid
CID 130016943
5-Amino-2-hydroxypentane-2-sulfonic acid
CID 131214705
1-Amino-4-hydroxy-2-methylbutane-2-sulfonic acid
CID 153916940
Sodium;4-amino-1-hydroxy-2-methylbutane-2-sulfonic acid;hydride
CID 175016964
CID 175846591
CID 175846591
1-Amino-4-hydroxy-3-methylbutane-2-sulfonic acid
CID 88446003

Frequently Asked Questions

What is the IUPAC name of 4-amino-1,1,1-trihydroxy-2-methylbutane-2-sulfonic acid?
The IUPAC name of 4-amino-1,1,1-trihydroxy-2-methylbutane-2-sulfonic acid (CID 141397078) is 4-amino-1,1,1-trihydroxy-2-methylbutane-2-sulfonic acid.
What is the SMILES notation for 4-amino-1,1,1-trihydroxy-2-methylbutane-2-sulfonic acid?
The canonical SMILES for 4-amino-1,1,1-trihydroxy-2-methylbutane-2-sulfonic acid is CC(CCN)(C(O)(O)O)S(=O)(=O)O.
What is the InChIKey of 4-amino-1,1,1-trihydroxy-2-methylbutane-2-sulfonic acid?
The InChIKey is LKNKIVLOZIITCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H13NO6S/c1-4(2-3-6,5(7,8)9)13(10,11)12/h7-9H,2-3,6H2,1H3,(H,10,11,12).
What are the key properties of 4-amino-1,1,1-trihydroxy-2-methylbutane-2-sulfonic acid?
4-amino-1,1,1-trihydroxy-2-methylbutane-2-sulfonic acid has a molecular weight of 215.23 g/mol, XLogP of -2.39, 4 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-1,1,1-trihydroxy-2-methylbutane-2-sulfonic acid is sourced from PubChem (CID 141397078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).