2-[2-hydroxyethyl-(3-hydroxy-3-oxoboranylsulfonylpropyl)amino]-2-(2-methylpropyl)propane-1,3-diol

C12H26BNO7S — CID 171717103

IUPAC2-[2-hydroxyethyl-(3-hydroxy-3-oxoboranylsulfonylpropyl)amino]-2-(2-methylpropyl)propane-1,3-diol
SMILESCC(C)CC(CO)(CO)N(CCO)CCC(O)S(=O)(=O)B=O
InChIInChI=1S/C12H26BNO7S/c1-10(2)7-12(8-16,9-17)14(5-6-15)4-3-11(18)22(20,21)13-19/h10-11,15-18H,3-9H2,1-2H3
InChIKeyXQUWMHMBFPTFOU-UHFFFAOYSA-N
MW339.22 g/mol
LogP-1.86
Rot. Bonds12

About 2-[2-hydroxyethyl-(3-hydroxy-3-oxoboranylsulfonylpropyl)amino]-2-(2-methylpropyl)propane-1,3-diol

2-[2-hydroxyethyl-(3-hydroxy-3-oxoboranylsulfonylpropyl)amino]-2-(2-methylpropyl)propane-1,3-diol (PubChem CID 171717103) has the molecular formula C12H26BNO7S and a molecular weight of 339.22 g/mol. Its IUPAC name is 2-[2-hydroxyethyl-(3-hydroxy-3-oxoboranylsulfonylpropyl)amino]-2-(2-methylpropyl)propane-1,3-diol.

Molecular Properties

Compound Name2-[2-hydroxyethyl-(3-hydroxy-3-oxoboranylsulfonylpropyl)amino]-2-(2-methylpropyl)propane-1,3-diol
PubChem CID171717103
Molecular FormulaC12H26BNO7S
Molecular Weight339.22 g/mol
Exact Mass339.15
IUPAC Name2-[2-hydroxyethyl-(3-hydroxy-3-oxoboranylsulfonylpropyl)amino]-2-(2-methylpropyl)propane-1,3-diol
SMILESCC(C)CC(CO)(CO)N(CCO)CCC(O)S(=O)(=O)B=O
InChIInChI=1S/C12H26BNO7S/c1-10(2)7-12(8-16,9-17)14(5-6-15)4-3-11(18)22(20,21)13-19/h10-11,15-18H,3-9H2,1-2H3
InChIKeyXQUWMHMBFPTFOU-UHFFFAOYSA-N
XLogP-1.86
TPSA135.37 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.22
LogP ≤ 5-1.86
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

[2-hydroxyethyl-[1-hydroxy-2-(hydroxymethyl)-4-methylpentan-2-yl]amino]methanesulfonic acid
CID 167409196
hydroxy-[2-hydroxyethyl-[3-(hydroxymethyl)-5-methylhexan-3-yl]amino]methanesulfonic acid
CID 170174267
1,3-dihydroxy-3-[2-hydroxyethyl-[3-(hydroxymethyl)-5-methylhexan-3-yl]amino]propane-1-sulfonic acid
CID 170174283
1-[2-hydroxyethyl-(1-hydroxy-4-methylpentan-2-yl)amino]-2-oxoboranylsulfonylethane-1,2-diol
CID 171717112
2-[3-methylbutyl(2-oxoboranylsulfonylethyl)amino]ethanol
CID 171717092
2-[hydroxymethyl(methyl)amino]-2-(2-methylpropyl)propane-1,3-diol
CID 170174292
2-[butyl(2-hydroxyethyl)amino]-2-(hydroxymethyl)propane-1,3-diol
CID 156729767
1,2-dihydroxy-2-[2-hydroxyethyl-[1-hydroxy-2-(hydroxymethyl)butan-2-yl]amino]ethanesulfonate
CID 169065758
2-(2-methylpropyl)-2-(oxoboranylsulfonylmethylamino)propane-1,3-diol
CID 171717109
2-[bis(2-hydroxyethyl)amino]ethanol;2,2,4-trimethylpentanoic acid
CID 91844643
2,3-dihydroxy-3-[2-hydroxyethyl-[1-hydroxy-2-(hydroxymethyl)butan-2-yl]amino]propane-1-sulfonate
CID 169065806
2-[bis(2-hydroxyethyl)amino]ethanol;2-[2-[bis(2-hydroxyethyl)amino]ethyl-(2-hydroxyethyl)amino]ethanol;2-[2-hydroxyethyl(propyl)amino]-2-(hydroxymethyl)propane-1,3-diol
CID 158594075

Frequently Asked Questions

What is the IUPAC name of 2-[2-hydroxyethyl-(3-hydroxy-3-oxoboranylsulfonylpropyl)amino]-2-(2-methylpropyl)propane-1,3-diol?
The IUPAC name of 2-[2-hydroxyethyl-(3-hydroxy-3-oxoboranylsulfonylpropyl)amino]-2-(2-methylpropyl)propane-1,3-diol (CID 171717103) is 2-[2-hydroxyethyl-(3-hydroxy-3-oxoboranylsulfonylpropyl)amino]-2-(2-methylpropyl)propane-1,3-diol.
What is the SMILES notation for 2-[2-hydroxyethyl-(3-hydroxy-3-oxoboranylsulfonylpropyl)amino]-2-(2-methylpropyl)propane-1,3-diol?
The canonical SMILES for 2-[2-hydroxyethyl-(3-hydroxy-3-oxoboranylsulfonylpropyl)amino]-2-(2-methylpropyl)propane-1,3-diol is CC(C)CC(CO)(CO)N(CCO)CCC(O)S(=O)(=O)B=O.
What is the InChIKey of 2-[2-hydroxyethyl-(3-hydroxy-3-oxoboranylsulfonylpropyl)amino]-2-(2-methylpropyl)propane-1,3-diol?
The InChIKey is XQUWMHMBFPTFOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H26BNO7S/c1-10(2)7-12(8-16,9-17)14(5-6-15)4-3-11(18)22(20,21)13-19/h10-11,15-18H,3-9H2,1-2H3.
What are the key properties of 2-[2-hydroxyethyl-(3-hydroxy-3-oxoboranylsulfonylpropyl)amino]-2-(2-methylpropyl)propane-1,3-diol?
2-[2-hydroxyethyl-(3-hydroxy-3-oxoboranylsulfonylpropyl)amino]-2-(2-methylpropyl)propane-1,3-diol has a molecular weight of 339.22 g/mol, XLogP of -1.86, 12 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-hydroxyethyl-(3-hydroxy-3-oxoboranylsulfonylpropyl)amino]-2-(2-methylpropyl)propane-1,3-diol is sourced from PubChem (CID 171717103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).