hydroxy-[2-hydroxyethyl-[3-(hydroxymethyl)-5-methylhexan-3-yl]amino]methanesulfonic acid

C11H25NO6S — CID 170174267

IUPAChydroxy-[2-hydroxyethyl-[3-(hydroxymethyl)-5-methylhexan-3-yl]amino]methanesulfonic acid
SMILESCCC(CO)(CC(C)C)N(CCO)C(O)S(=O)(=O)O
InChIInChI=1S/C11H25NO6S/c1-4-11(8-14,7-9(2)3)12(5-6-13)10(15)19(16,17)18/h9-10,13-15H,4-8H2,1-3H3,(H,16,17,18)
InChIKeyXCKVZXMORDHUOQ-UHFFFAOYSA-N
MW299.39 g/mol
LogP-0.37
Rot. Bonds9

About hydroxy-[2-hydroxyethyl-[3-(hydroxymethyl)-5-methylhexan-3-yl]amino]methanesulfonic acid

hydroxy-[2-hydroxyethyl-[3-(hydroxymethyl)-5-methylhexan-3-yl]amino]methanesulfonic acid (PubChem CID 170174267) has the molecular formula C11H25NO6S and a molecular weight of 299.39 g/mol. Its IUPAC name is hydroxy-[2-hydroxyethyl-[3-(hydroxymethyl)-5-methylhexan-3-yl]amino]methanesulfonic acid.

Molecular Properties

Compound Namehydroxy-[2-hydroxyethyl-[3-(hydroxymethyl)-5-methylhexan-3-yl]amino]methanesulfonic acid
PubChem CID170174267
Molecular FormulaC11H25NO6S
Molecular Weight299.39 g/mol
Exact Mass299.14
IUPAC Namehydroxy-[2-hydroxyethyl-[3-(hydroxymethyl)-5-methylhexan-3-yl]amino]methanesulfonic acid
SMILESCCC(CO)(CC(C)C)N(CCO)C(O)S(=O)(=O)O
InChIInChI=1S/C11H25NO6S/c1-4-11(8-14,7-9(2)3)12(5-6-13)10(15)19(16,17)18/h9-10,13-15H,4-8H2,1-3H3,(H,16,17,18)
InChIKeyXCKVZXMORDHUOQ-UHFFFAOYSA-N
XLogP-0.37
TPSA118.30 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.39
LogP ≤ 5-0.37
H-Bond Donors ≤ 54
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

1,3-dihydroxy-3-[2-hydroxyethyl-[3-(hydroxymethyl)-5-methylhexan-3-yl]amino]propane-1-sulfonic acid
CID 170174283
[2-hydroxyethyl-[1-hydroxy-2-(hydroxymethyl)-4-methylpentan-2-yl]amino]methanesulfonic acid
CID 167409196
1,2-dihydroxy-2-[2-hydroxyethyl-[1-hydroxy-2-(hydroxymethyl)butan-2-yl]amino]ethanesulfonate
CID 169065758
2-[2-hydroxyethyl-(3-hydroxy-3-oxoboranylsulfonylpropyl)amino]-2-(2-methylpropyl)propane-1,3-diol
CID 171717103
2,3-dihydroxy-3-[2-hydroxyethyl-[1-hydroxy-2-(hydroxymethyl)butan-2-yl]amino]propane-1-sulfonate
CID 169065806
4-ethyl-2,6-dimethyl-N,N-di(propan-2-yl)heptan-4-amine
CID 135274420
1-[carbamoyl(2-hydroxyethyl)amino]ethanesulfonic acid
CID 19375335
2-[hydroxymethyl(methyl)amino]-2-(2-methylpropyl)propane-1,3-diol
CID 170174292
2-[[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]-hydroxyamino]propane-1-sulfonic acid
CID 141277036
2-[tert-butyl(propan-2-yl)amino]ethanol
CID 54545866
1-hydroxy-2-[2-hydroxyethyl-(1-hydroxy-4-methylpentan-2-yl)amino]ethanesulfonic acid
CID 167409200
bis(3-methylbutan-1-ol);sulfuric acid
CID 71441144

Frequently Asked Questions

What is the IUPAC name of hydroxy-[2-hydroxyethyl-[3-(hydroxymethyl)-5-methylhexan-3-yl]amino]methanesulfonic acid?
The IUPAC name of hydroxy-[2-hydroxyethyl-[3-(hydroxymethyl)-5-methylhexan-3-yl]amino]methanesulfonic acid (CID 170174267) is hydroxy-[2-hydroxyethyl-[3-(hydroxymethyl)-5-methylhexan-3-yl]amino]methanesulfonic acid.
What is the SMILES notation for hydroxy-[2-hydroxyethyl-[3-(hydroxymethyl)-5-methylhexan-3-yl]amino]methanesulfonic acid?
The canonical SMILES for hydroxy-[2-hydroxyethyl-[3-(hydroxymethyl)-5-methylhexan-3-yl]amino]methanesulfonic acid is CCC(CO)(CC(C)C)N(CCO)C(O)S(=O)(=O)O.
What is the InChIKey of hydroxy-[2-hydroxyethyl-[3-(hydroxymethyl)-5-methylhexan-3-yl]amino]methanesulfonic acid?
The InChIKey is XCKVZXMORDHUOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H25NO6S/c1-4-11(8-14,7-9(2)3)12(5-6-13)10(15)19(16,17)18/h9-10,13-15H,4-8H2,1-3H3,(H,16,17,18).
What are the key properties of hydroxy-[2-hydroxyethyl-[3-(hydroxymethyl)-5-methylhexan-3-yl]amino]methanesulfonic acid?
hydroxy-[2-hydroxyethyl-[3-(hydroxymethyl)-5-methylhexan-3-yl]amino]methanesulfonic acid has a molecular weight of 299.39 g/mol, XLogP of -0.37, 9 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for hydroxy-[2-hydroxyethyl-[3-(hydroxymethyl)-5-methylhexan-3-yl]amino]methanesulfonic acid is sourced from PubChem (CID 170174267), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).