1,2-dihydroxy-2-[2-hydroxyethyl-[1-hydroxy-2-(hydroxymethyl)butan-2-yl]amino]ethanesulfonate

C9H20NO8S- — CID 169065758

IUPAC1,2-dihydroxy-2-[2-hydroxyethyl-[1-hydroxy-2-(hydroxymethyl)butan-2-yl]amino]ethanesulfonate
SMILESCCC(CO)(CO)N(CCO)C(O)C(O)S(=O)(=O)[O-]
InChIInChI=1S/C9H21NO8S/c1-2-9(5-12,6-13)10(3-4-11)7(14)8(15)19(16,17)18/h7-8,11-15H,2-6H2,1H3,(H,16,17,18)/p-1
InChIKeyMDRHLOIDKYVVGM-UHFFFAOYSA-M
MW302.33 g/mol
LogP-3.40
Rot. Bonds9

About 1,2-dihydroxy-2-[2-hydroxyethyl-[1-hydroxy-2-(hydroxymethyl)butan-2-yl]amino]ethanesulfonate

1,2-dihydroxy-2-[2-hydroxyethyl-[1-hydroxy-2-(hydroxymethyl)butan-2-yl]amino]ethanesulfonate (PubChem CID 169065758) has the molecular formula C9H20NO8S- and a molecular weight of 302.33 g/mol. Its IUPAC name is 1,2-dihydroxy-2-[2-hydroxyethyl-[1-hydroxy-2-(hydroxymethyl)butan-2-yl]amino]ethanesulfonate.

Molecular Properties

Compound Name1,2-dihydroxy-2-[2-hydroxyethyl-[1-hydroxy-2-(hydroxymethyl)butan-2-yl]amino]ethanesulfonate
PubChem CID169065758
Molecular FormulaC9H20NO8S-
Molecular Weight302.33 g/mol
Exact Mass302.09
IUPAC Name1,2-dihydroxy-2-[2-hydroxyethyl-[1-hydroxy-2-(hydroxymethyl)butan-2-yl]amino]ethanesulfonate
SMILESCCC(CO)(CO)N(CCO)C(O)C(O)S(=O)(=O)[O-]
InChIInChI=1S/C9H21NO8S/c1-2-9(5-12,6-13)10(3-4-11)7(14)8(15)19(16,17)18/h7-8,11-15H,2-6H2,1H3,(H,16,17,18)/p-1
InChIKeyMDRHLOIDKYVVGM-UHFFFAOYSA-M
XLogP-3.40
TPSA161.59 Ų
H-Bond Donors5
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.33
LogP ≤ 5-3.40
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 109

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

2,3-dihydroxy-3-[2-hydroxyethyl-[1-hydroxy-2-(hydroxymethyl)butan-2-yl]amino]propane-1-sulfonate
CID 169065806
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
3-[[1-hydroxy-2-(hydroxymethyl)butan-2-yl]-(hydroxymethyl)amino]propane-1-sulfonate
CID 169065808
1,2-dihydroxy-3-[1-hydroxybutan-2-yl(2-hydroxyethyl)amino]propane-1-sulfonate
CID 169065701
sodium (2R)-1-hydroxy-2-methylbutane-1-sulfonate
CID 130127919
2-[tert-butyl(propan-2-yl)amino]ethanol
CID 54545866
2-[2-hydroxyethyl-(3-hydroxy-3-oxoboranylsulfonylpropyl)amino]-2-(2-methylpropyl)propane-1,3-diol
CID 171717103
[2-hydroxyethyl-[1-hydroxy-2-(hydroxymethyl)-4-methylpentan-2-yl]amino]methanesulfonic acid
CID 167409196
2-[[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]-propylamino]-2-(hydroxymethyl)propane-1,3-diol
CID 126494722
2-[[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]-hydroxyamino]propane-1-sulfonic acid
CID 141277036
2-[hydroxy(propan-2-yl)amino]ethanesulfonate
CID 58636265

Frequently Asked Questions

What is the IUPAC name of 1,2-dihydroxy-2-[2-hydroxyethyl-[1-hydroxy-2-(hydroxymethyl)butan-2-yl]amino]ethanesulfonate?
The IUPAC name of 1,2-dihydroxy-2-[2-hydroxyethyl-[1-hydroxy-2-(hydroxymethyl)butan-2-yl]amino]ethanesulfonate (CID 169065758) is 1,2-dihydroxy-2-[2-hydroxyethyl-[1-hydroxy-2-(hydroxymethyl)butan-2-yl]amino]ethanesulfonate.
What is the SMILES notation for 1,2-dihydroxy-2-[2-hydroxyethyl-[1-hydroxy-2-(hydroxymethyl)butan-2-yl]amino]ethanesulfonate?
The canonical SMILES for 1,2-dihydroxy-2-[2-hydroxyethyl-[1-hydroxy-2-(hydroxymethyl)butan-2-yl]amino]ethanesulfonate is CCC(CO)(CO)N(CCO)C(O)C(O)S(=O)(=O)[O-].
What is the InChIKey of 1,2-dihydroxy-2-[2-hydroxyethyl-[1-hydroxy-2-(hydroxymethyl)butan-2-yl]amino]ethanesulfonate?
The InChIKey is MDRHLOIDKYVVGM-UHFFFAOYSA-M. The full InChI is InChI=1S/C9H21NO8S/c1-2-9(5-12,6-13)10(3-4-11)7(14)8(15)19(16,17)18/h7-8,11-15H,2-6H2,1H3,(H,16,17,18)/p-1.
What are the key properties of 1,2-dihydroxy-2-[2-hydroxyethyl-[1-hydroxy-2-(hydroxymethyl)butan-2-yl]amino]ethanesulfonate?
1,2-dihydroxy-2-[2-hydroxyethyl-[1-hydroxy-2-(hydroxymethyl)butan-2-yl]amino]ethanesulfonate has a molecular weight of 302.33 g/mol, XLogP of -3.40, 9 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2-dihydroxy-2-[2-hydroxyethyl-[1-hydroxy-2-(hydroxymethyl)butan-2-yl]amino]ethanesulfonate is sourced from PubChem (CID 169065758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).