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

C10H23NO6S — CID 167409200

IUPAC1-hydroxy-2-[2-hydroxyethyl-(1-hydroxy-4-methylpentan-2-yl)amino]ethanesulfonic acid
SMILESCC(C)CC(CO)N(CCO)CC(O)S(=O)(=O)O
InChIInChI=1S/C10H23NO6S/c1-8(2)5-9(7-13)11(3-4-12)6-10(14)18(15,16)17/h8-10,12-14H,3-7H2,1-2H3,(H,15,16,17)
InChIKeyLLRLABUFFQRHOB-UHFFFAOYSA-N
MW285.36 g/mol
LogP-1.11
Rot. Bonds9

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

1-hydroxy-2-[2-hydroxyethyl-(1-hydroxy-4-methylpentan-2-yl)amino]ethanesulfonic acid (PubChem CID 167409200) has the molecular formula C10H23NO6S and a molecular weight of 285.36 g/mol. Its IUPAC name is 1-hydroxy-2-[2-hydroxyethyl-(1-hydroxy-4-methylpentan-2-yl)amino]ethanesulfonic acid.

Molecular Properties

Compound Name1-hydroxy-2-[2-hydroxyethyl-(1-hydroxy-4-methylpentan-2-yl)amino]ethanesulfonic acid
PubChem CID167409200
Molecular FormulaC10H23NO6S
Molecular Weight285.36 g/mol
Exact Mass285.12
IUPAC Name1-hydroxy-2-[2-hydroxyethyl-(1-hydroxy-4-methylpentan-2-yl)amino]ethanesulfonic acid
SMILESCC(C)CC(CO)N(CCO)CC(O)S(=O)(=O)O
InChIInChI=1S/C10H23NO6S/c1-8(2)5-9(7-13)11(3-4-12)6-10(14)18(15,16)17/h8-10,12-14H,3-7H2,1-2H3,(H,15,16,17)
InChIKeyLLRLABUFFQRHOB-UHFFFAOYSA-N
XLogP-1.11
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 ≤ 5-1.11
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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Related Compounds

1,3-dihydroxy-3-[2-hydroxyethyl-(1-hydroxy-4-methylpentan-2-yl)amino]propane-1-sulfonic acid
CID 167409307
2-[bis(2-hydroxyethyl)amino]propan-1-ol;methyl hydrogen sulfate
CID 159321918
2-[hydroxymethyl(2-methylsulfonylethyl)amino]-4-methylpentan-1-ol
CID 174108431
2-(dipropylamino)-4-methylpentan-1-ol
CID 104549265
1-[2-hydroxyethyl-(1-hydroxy-4-methylpentan-2-yl)amino]-2-oxoboranylsulfonylethane-1,2-diol
CID 171717112
1,2-dihydroxy-3-[1-hydroxybutan-2-yl(2-hydroxyethyl)amino]propane-1-sulfonate
CID 169065701
2-[1-hydroxybutan-2-yl(2-hydroxyethyl)amino]ethanesulfonic acid
CID 170223353
2-(dihydroxyamino)-1-hydroxyethanesulfonic acid
CID 138503474
2-[bis(2-hydroxyethyl)amino]hexadecan-1-ol;sulfuric acid
CID 162089252
2-(diethylamino)-1-hydroxyethanesulfonic acid
CID 90014017
4-chloro-N-(1-hydroxy-4-methylpentan-2-yl)-N-(3-methylbutyl)benzenesulfonamide
CID 67368466
1,3-dihydroxy-3-[2-hydroxyethyl-[3-(hydroxymethyl)-5-methylhexan-3-yl]amino]propane-1-sulfonic acid
CID 170174283

Frequently Asked Questions

What is the IUPAC name of 1-hydroxy-2-[2-hydroxyethyl-(1-hydroxy-4-methylpentan-2-yl)amino]ethanesulfonic acid?
The IUPAC name of 1-hydroxy-2-[2-hydroxyethyl-(1-hydroxy-4-methylpentan-2-yl)amino]ethanesulfonic acid (CID 167409200) is 1-hydroxy-2-[2-hydroxyethyl-(1-hydroxy-4-methylpentan-2-yl)amino]ethanesulfonic acid.
What is the SMILES notation for 1-hydroxy-2-[2-hydroxyethyl-(1-hydroxy-4-methylpentan-2-yl)amino]ethanesulfonic acid?
The canonical SMILES for 1-hydroxy-2-[2-hydroxyethyl-(1-hydroxy-4-methylpentan-2-yl)amino]ethanesulfonic acid is CC(C)CC(CO)N(CCO)CC(O)S(=O)(=O)O.
What is the InChIKey of 1-hydroxy-2-[2-hydroxyethyl-(1-hydroxy-4-methylpentan-2-yl)amino]ethanesulfonic acid?
The InChIKey is LLRLABUFFQRHOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H23NO6S/c1-8(2)5-9(7-13)11(3-4-12)6-10(14)18(15,16)17/h8-10,12-14H,3-7H2,1-2H3,(H,15,16,17).
What are the key properties of 1-hydroxy-2-[2-hydroxyethyl-(1-hydroxy-4-methylpentan-2-yl)amino]ethanesulfonic acid?
1-hydroxy-2-[2-hydroxyethyl-(1-hydroxy-4-methylpentan-2-yl)amino]ethanesulfonic acid has a molecular weight of 285.36 g/mol, XLogP of -1.11, 9 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-hydroxy-2-[2-hydroxyethyl-(1-hydroxy-4-methylpentan-2-yl)amino]ethanesulfonic acid is sourced from PubChem (CID 167409200), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).