[2-hydroxyethyl-[1-hydroxy-2-(hydroxymethyl)-4-methylpentan-2-yl]amino]methanesulfonic acid

C10H23NO6S — CID 167409196

IUPAC[2-hydroxyethyl-[1-hydroxy-2-(hydroxymethyl)-4-methylpentan-2-yl]amino]methanesulfonic acid
SMILESCC(C)CC(CO)(CO)N(CCO)CS(=O)(=O)O
InChIInChI=1S/C10H23NO6S/c1-9(2)5-10(6-13,7-14)11(3-4-12)8-18(15,16)17/h9,12-14H,3-8H2,1-2H3,(H,15,16,17)
InChIKeyQMXGHVHFUMEJTE-UHFFFAOYSA-N
MW285.36 g/mol
LogP-1.10
Rot. Bonds9

About [2-hydroxyethyl-[1-hydroxy-2-(hydroxymethyl)-4-methylpentan-2-yl]amino]methanesulfonic acid

[2-hydroxyethyl-[1-hydroxy-2-(hydroxymethyl)-4-methylpentan-2-yl]amino]methanesulfonic acid (PubChem CID 167409196) has the molecular formula C10H23NO6S and a molecular weight of 285.36 g/mol. Its IUPAC name is [2-hydroxyethyl-[1-hydroxy-2-(hydroxymethyl)-4-methylpentan-2-yl]amino]methanesulfonic acid.

Molecular Properties

Compound Name[2-hydroxyethyl-[1-hydroxy-2-(hydroxymethyl)-4-methylpentan-2-yl]amino]methanesulfonic acid
PubChem CID167409196
Molecular FormulaC10H23NO6S
Molecular Weight285.36 g/mol
Exact Mass285.12
IUPAC Name[2-hydroxyethyl-[1-hydroxy-2-(hydroxymethyl)-4-methylpentan-2-yl]amino]methanesulfonic acid
SMILESCC(C)CC(CO)(CO)N(CCO)CS(=O)(=O)O
InChIInChI=1S/C10H23NO6S/c1-9(2)5-10(6-13,7-14)11(3-4-12)8-18(15,16)17/h9,12-14H,3-8H2,1-2H3,(H,15,16,17)
InChIKeyQMXGHVHFUMEJTE-UHFFFAOYSA-N
XLogP-1.10
TPSA118.30 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.36
LogP ≤ 5-1.10
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [2-hydroxyethyl-[1-hydroxy-2-(hydroxymethyl)-4-methylpentan-2-yl]amino]methanesulfonic acid?
The IUPAC name of [2-hydroxyethyl-[1-hydroxy-2-(hydroxymethyl)-4-methylpentan-2-yl]amino]methanesulfonic acid (CID 167409196) is [2-hydroxyethyl-[1-hydroxy-2-(hydroxymethyl)-4-methylpentan-2-yl]amino]methanesulfonic acid.
What is the SMILES notation for [2-hydroxyethyl-[1-hydroxy-2-(hydroxymethyl)-4-methylpentan-2-yl]amino]methanesulfonic acid?
The canonical SMILES for [2-hydroxyethyl-[1-hydroxy-2-(hydroxymethyl)-4-methylpentan-2-yl]amino]methanesulfonic acid is CC(C)CC(CO)(CO)N(CCO)CS(=O)(=O)O.
What is the InChIKey of [2-hydroxyethyl-[1-hydroxy-2-(hydroxymethyl)-4-methylpentan-2-yl]amino]methanesulfonic acid?
The InChIKey is QMXGHVHFUMEJTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H23NO6S/c1-9(2)5-10(6-13,7-14)11(3-4-12)8-18(15,16)17/h9,12-14H,3-8H2,1-2H3,(H,15,16,17).
What are the key properties of [2-hydroxyethyl-[1-hydroxy-2-(hydroxymethyl)-4-methylpentan-2-yl]amino]methanesulfonic acid?
[2-hydroxyethyl-[1-hydroxy-2-(hydroxymethyl)-4-methylpentan-2-yl]amino]methanesulfonic acid has a molecular weight of 285.36 g/mol, XLogP of -1.10, 9 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-hydroxyethyl-[1-hydroxy-2-(hydroxymethyl)-4-methylpentan-2-yl]amino]methanesulfonic acid is sourced from PubChem (CID 167409196), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).