5-amino-1,1,1-trihydroxy-2-methylpentane-2-sulfonic acid

C6H15NO6S — CID 90008430

IUPAC5-amino-1,1,1-trihydroxy-2-methylpentane-2-sulfonic acid
SMILESCC(CCCN)(C(O)(O)O)S(=O)(=O)O
InChIInChI=1S/C6H15NO6S/c1-5(3-2-4-7,6(8,9)10)14(11,12)13/h8-10H,2-4,7H2,1H3,(H,11,12,13)
InChIKeyTZTYBBMDXCOCNW-UHFFFAOYSA-N
MW229.25 g/mol
LogP-2.00
Rot. Bonds5

About 5-amino-1,1,1-trihydroxy-2-methylpentane-2-sulfonic acid

5-amino-1,1,1-trihydroxy-2-methylpentane-2-sulfonic acid (PubChem CID 90008430) has the molecular formula C6H15NO6S and a molecular weight of 229.25 g/mol. Its IUPAC name is 5-amino-1,1,1-trihydroxy-2-methylpentane-2-sulfonic acid.

Molecular Properties

Compound Name5-amino-1,1,1-trihydroxy-2-methylpentane-2-sulfonic acid
PubChem CID90008430
Molecular FormulaC6H15NO6S
Molecular Weight229.25 g/mol
Exact Mass229.06
IUPAC Name5-amino-1,1,1-trihydroxy-2-methylpentane-2-sulfonic acid
SMILESCC(CCCN)(C(O)(O)O)S(=O)(=O)O
InChIInChI=1S/C6H15NO6S/c1-5(3-2-4-7,6(8,9)10)14(11,12)13/h8-10H,2-4,7H2,1H3,(H,11,12,13)
InChIKeyTZTYBBMDXCOCNW-UHFFFAOYSA-N
XLogP-2.00
TPSA141.08 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.25
LogP ≤ 5-2.00
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 5-amino-1,1,1-trihydroxy-2-methylpentane-2-sulfonic acid?
The IUPAC name of 5-amino-1,1,1-trihydroxy-2-methylpentane-2-sulfonic acid (CID 90008430) is 5-amino-1,1,1-trihydroxy-2-methylpentane-2-sulfonic acid.
What is the SMILES notation for 5-amino-1,1,1-trihydroxy-2-methylpentane-2-sulfonic acid?
The canonical SMILES for 5-amino-1,1,1-trihydroxy-2-methylpentane-2-sulfonic acid is CC(CCCN)(C(O)(O)O)S(=O)(=O)O.
What is the InChIKey of 5-amino-1,1,1-trihydroxy-2-methylpentane-2-sulfonic acid?
The InChIKey is TZTYBBMDXCOCNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H15NO6S/c1-5(3-2-4-7,6(8,9)10)14(11,12)13/h8-10H,2-4,7H2,1H3,(H,11,12,13).
What are the key properties of 5-amino-1,1,1-trihydroxy-2-methylpentane-2-sulfonic acid?
5-amino-1,1,1-trihydroxy-2-methylpentane-2-sulfonic acid has a molecular weight of 229.25 g/mol, XLogP of -2.00, 5 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-1,1,1-trihydroxy-2-methylpentane-2-sulfonic acid is sourced from PubChem (CID 90008430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).