2-(2-methylpropyl)-2-(oxoboranylsulfonylmethylamino)propane-1,3-diol

C8H18BNO5S — CID 171717109

IUPAC2-(2-methylpropyl)-2-(oxoboranylsulfonylmethylamino)propane-1,3-diol
SMILESCC(C)CC(CO)(CO)NCS(=O)(=O)B=O
InChIInChI=1S/C8H18BNO5S/c1-7(2)3-8(4-11,5-12)10-6-16(14,15)9-13/h7,10-12H,3-6H2,1-2H3
InChIKeyAXCOXJRODCMMAJ-UHFFFAOYSA-N
MW251.11 g/mol
LogP-1.32
Rot. Bonds8

About 2-(2-methylpropyl)-2-(oxoboranylsulfonylmethylamino)propane-1,3-diol

2-(2-methylpropyl)-2-(oxoboranylsulfonylmethylamino)propane-1,3-diol (PubChem CID 171717109) has the molecular formula C8H18BNO5S and a molecular weight of 251.11 g/mol. Its IUPAC name is 2-(2-methylpropyl)-2-(oxoboranylsulfonylmethylamino)propane-1,3-diol.

Molecular Properties

Compound Name2-(2-methylpropyl)-2-(oxoboranylsulfonylmethylamino)propane-1,3-diol
PubChem CID171717109
Molecular FormulaC8H18BNO5S
Molecular Weight251.11 g/mol
Exact Mass251.10
IUPAC Name2-(2-methylpropyl)-2-(oxoboranylsulfonylmethylamino)propane-1,3-diol
SMILESCC(C)CC(CO)(CO)NCS(=O)(=O)B=O
InChIInChI=1S/C8H18BNO5S/c1-7(2)3-8(4-11,5-12)10-6-16(14,15)9-13/h7,10-12H,3-6H2,1-2H3
InChIKeyAXCOXJRODCMMAJ-UHFFFAOYSA-N
XLogP-1.32
TPSA103.70 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.11
LogP ≤ 5-1.32
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

1-hydroxy-2-[[1-hydroxy-2-(hydroxymethyl)-4-methylpentan-2-yl]amino]ethanesulfonate
CID 167409499
2-hydroxy-3-[[1-hydroxy-2-(hydroxymethyl)-4-methylpentan-2-yl]amino]propane-1-sulfonic acid
CID 167409483
2-(cyclopropylamino)-4-methyl-2-(2-methylpropyl)pentan-1-ol
CID 114868630
2-[2-hydroxyethyl-(3-hydroxy-3-oxoboranylsulfonylpropyl)amino]-2-(2-methylpropyl)propane-1,3-diol
CID 171717103
2-[(1-hydroxy-3-oxoboranylsulfonylpropyl)amino]-4-methylpentan-1-ol
CID 171717094
2-(hydroxymethyl)-2-[[(2R)-2-hydroxypropyl]amino]propane-1,3-diol
CID 107852675
2-amino-N-[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]-4-methylpentanamide
CID 107852753
2-(hydroxymethyl)-2-[(2-hydroxy-3-methylsulfonylpropyl)amino]propane-1,3-diol
CID 118459124
2-N-(2-methoxypropyl)-4-methyl-2-(2-methylpropyl)pentane-1,2-diamine
CID 102697261
[2-hydroxyethyl-[1-hydroxy-2-(hydroxymethyl)-4-methylpentan-2-yl]amino]methanesulfonic acid
CID 167409196
2-[3-methylbutyl(2-oxoboranylsulfonylethyl)amino]ethanol
CID 171717092
2-ethyl-2-(1-methylsulfonylpropan-2-ylamino)propane-1,3-diol
CID 103935626

Frequently Asked Questions

What is the IUPAC name of 2-(2-methylpropyl)-2-(oxoboranylsulfonylmethylamino)propane-1,3-diol?
The IUPAC name of 2-(2-methylpropyl)-2-(oxoboranylsulfonylmethylamino)propane-1,3-diol (CID 171717109) is 2-(2-methylpropyl)-2-(oxoboranylsulfonylmethylamino)propane-1,3-diol.
What is the SMILES notation for 2-(2-methylpropyl)-2-(oxoboranylsulfonylmethylamino)propane-1,3-diol?
The canonical SMILES for 2-(2-methylpropyl)-2-(oxoboranylsulfonylmethylamino)propane-1,3-diol is CC(C)CC(CO)(CO)NCS(=O)(=O)B=O.
What is the InChIKey of 2-(2-methylpropyl)-2-(oxoboranylsulfonylmethylamino)propane-1,3-diol?
The InChIKey is AXCOXJRODCMMAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H18BNO5S/c1-7(2)3-8(4-11,5-12)10-6-16(14,15)9-13/h7,10-12H,3-6H2,1-2H3.
What are the key properties of 2-(2-methylpropyl)-2-(oxoboranylsulfonylmethylamino)propane-1,3-diol?
2-(2-methylpropyl)-2-(oxoboranylsulfonylmethylamino)propane-1,3-diol has a molecular weight of 251.11 g/mol, XLogP of -1.32, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-methylpropyl)-2-(oxoboranylsulfonylmethylamino)propane-1,3-diol is sourced from PubChem (CID 171717109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).