1-hydroxy-2-[[1-hydroxy-2-(hydroxymethyl)-4-methylpentan-2-yl]amino]ethanesulfonate

C9H20NO6S- — CID 167409499

IUPAC1-hydroxy-2-[[1-hydroxy-2-(hydroxymethyl)-4-methylpentan-2-yl]amino]ethanesulfonate
SMILESCC(C)CC(CO)(CO)NCC(O)S(=O)(=O)[O-]
InChIInChI=1S/C9H21NO6S/c1-7(2)3-9(5-11,6-12)10-4-8(13)17(14,15)16/h7-8,10-13H,3-6H2,1-2H3,(H,14,15,16)/p-1
InChIKeyAWKXXAQJTARDLE-UHFFFAOYSA-M
MW270.33 g/mol
LogP-1.79
Rot. Bonds8

About 1-hydroxy-2-[[1-hydroxy-2-(hydroxymethyl)-4-methylpentan-2-yl]amino]ethanesulfonate

1-hydroxy-2-[[1-hydroxy-2-(hydroxymethyl)-4-methylpentan-2-yl]amino]ethanesulfonate (PubChem CID 167409499) has the molecular formula C9H20NO6S- and a molecular weight of 270.33 g/mol. Its IUPAC name is 1-hydroxy-2-[[1-hydroxy-2-(hydroxymethyl)-4-methylpentan-2-yl]amino]ethanesulfonate.

Molecular Properties

Compound Name1-hydroxy-2-[[1-hydroxy-2-(hydroxymethyl)-4-methylpentan-2-yl]amino]ethanesulfonate
PubChem CID167409499
Molecular FormulaC9H20NO6S-
Molecular Weight270.33 g/mol
Exact Mass270.10
IUPAC Name1-hydroxy-2-[[1-hydroxy-2-(hydroxymethyl)-4-methylpentan-2-yl]amino]ethanesulfonate
SMILESCC(C)CC(CO)(CO)NCC(O)S(=O)(=O)[O-]
InChIInChI=1S/C9H21NO6S/c1-7(2)3-9(5-11,6-12)10-4-8(13)17(14,15)16/h7-8,10-13H,3-6H2,1-2H3,(H,14,15,16)/p-1
InChIKeyAWKXXAQJTARDLE-UHFFFAOYSA-M
XLogP-1.79
TPSA129.92 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.33
LogP ≤ 5-1.79
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

2-hydroxy-3-[[1-hydroxy-2-(hydroxymethyl)-4-methylpentan-2-yl]amino]propane-1-sulfonic acid
CID 167409483
2-(2-methylpropyl)-2-(oxoboranylsulfonylmethylamino)propane-1,3-diol
CID 171717109
2-(hydroxymethyl)-2-[[(2R)-2-hydroxypropyl]amino]propane-1,3-diol
CID 107852675
2-(hydroxymethyl)-2-[(2-hydroxy-3-methylsulfonylpropyl)amino]propane-1,3-diol
CID 118459124
2-(hydroxymethyl)-2-(2-methylbutylamino)propane-1,3-diol
CID 107850968
2-(2,2-dihydroxyethylamino)-2-(hydroxymethyl)propane-1,3-diol
CID 171384753
2-ethyl-2-(2-methylbutylamino)propane-1,3-diol
CID 103897103
(1R,4S)-1,4-dihydroxybutane-1,4-disulfonate
CID 7168203
sodium 1-hydroxy-4-methoxy-3-methyl-4-oxobutane-1-sulfonate
CID 141265872
1-[[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]amino]propan-2-yl sulfite
CID 138635010
sodium;3-[[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]amino]-2-hydroxypropane-1-sulfonic acid;hydride
CID 173040678
sodium 1-hydroxypropane-1-sulfonate
CID 23690802

Frequently Asked Questions

What is the IUPAC name of 1-hydroxy-2-[[1-hydroxy-2-(hydroxymethyl)-4-methylpentan-2-yl]amino]ethanesulfonate?
The IUPAC name of 1-hydroxy-2-[[1-hydroxy-2-(hydroxymethyl)-4-methylpentan-2-yl]amino]ethanesulfonate (CID 167409499) is 1-hydroxy-2-[[1-hydroxy-2-(hydroxymethyl)-4-methylpentan-2-yl]amino]ethanesulfonate.
What is the SMILES notation for 1-hydroxy-2-[[1-hydroxy-2-(hydroxymethyl)-4-methylpentan-2-yl]amino]ethanesulfonate?
The canonical SMILES for 1-hydroxy-2-[[1-hydroxy-2-(hydroxymethyl)-4-methylpentan-2-yl]amino]ethanesulfonate is CC(C)CC(CO)(CO)NCC(O)S(=O)(=O)[O-].
What is the InChIKey of 1-hydroxy-2-[[1-hydroxy-2-(hydroxymethyl)-4-methylpentan-2-yl]amino]ethanesulfonate?
The InChIKey is AWKXXAQJTARDLE-UHFFFAOYSA-M. The full InChI is InChI=1S/C9H21NO6S/c1-7(2)3-9(5-11,6-12)10-4-8(13)17(14,15)16/h7-8,10-13H,3-6H2,1-2H3,(H,14,15,16)/p-1.
What are the key properties of 1-hydroxy-2-[[1-hydroxy-2-(hydroxymethyl)-4-methylpentan-2-yl]amino]ethanesulfonate?
1-hydroxy-2-[[1-hydroxy-2-(hydroxymethyl)-4-methylpentan-2-yl]amino]ethanesulfonate has a molecular weight of 270.33 g/mol, XLogP of -1.79, 8 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-hydroxy-2-[[1-hydroxy-2-(hydroxymethyl)-4-methylpentan-2-yl]amino]ethanesulfonate is sourced from PubChem (CID 167409499), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).