2,3-dihydroxy-3-[2-hydroxyethyl-[1-hydroxy-2-(hydroxymethyl)butan-2-yl]amino]propane-1-sulfonate

C10H22NO8S- — CID 169065806

IUPAC2,3-dihydroxy-3-[2-hydroxyethyl-[1-hydroxy-2-(hydroxymethyl)butan-2-yl]amino]propane-1-sulfonate
SMILESCCC(CO)(CO)N(CCO)C(O)C(O)CS(=O)(=O)[O-]
InChIInChI=1S/C10H23NO8S/c1-2-10(6-13,7-14)11(3-4-12)9(16)8(15)5-20(17,18)19/h8-9,12-16H,2-7H2,1H3,(H,17,18,19)/p-1
InChIKeyGTVVYCXZKBOPFU-UHFFFAOYSA-M
MW316.35 g/mol
LogP-3.36
Rot. Bonds10

About 2,3-dihydroxy-3-[2-hydroxyethyl-[1-hydroxy-2-(hydroxymethyl)butan-2-yl]amino]propane-1-sulfonate

2,3-dihydroxy-3-[2-hydroxyethyl-[1-hydroxy-2-(hydroxymethyl)butan-2-yl]amino]propane-1-sulfonate (PubChem CID 169065806) has the molecular formula C10H22NO8S- and a molecular weight of 316.35 g/mol. Its IUPAC name is 2,3-dihydroxy-3-[2-hydroxyethyl-[1-hydroxy-2-(hydroxymethyl)butan-2-yl]amino]propane-1-sulfonate.

Molecular Properties

Compound Name2,3-dihydroxy-3-[2-hydroxyethyl-[1-hydroxy-2-(hydroxymethyl)butan-2-yl]amino]propane-1-sulfonate
PubChem CID169065806
Molecular FormulaC10H22NO8S-
Molecular Weight316.35 g/mol
Exact Mass316.11
IUPAC Name2,3-dihydroxy-3-[2-hydroxyethyl-[1-hydroxy-2-(hydroxymethyl)butan-2-yl]amino]propane-1-sulfonate
SMILESCCC(CO)(CO)N(CCO)C(O)C(O)CS(=O)(=O)[O-]
InChIInChI=1S/C10H23NO8S/c1-2-10(6-13,7-14)11(3-4-12)9(16)8(15)5-20(17,18)19/h8-9,12-16H,2-7H2,1H3,(H,17,18,19)/p-1
InChIKeyGTVVYCXZKBOPFU-UHFFFAOYSA-M
XLogP-3.36
TPSA161.59 Ų
H-Bond Donors5
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.35
LogP ≤ 5-3.36
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

1,2-dihydroxy-2-[2-hydroxyethyl-[1-hydroxy-2-(hydroxymethyl)butan-2-yl]amino]ethanesulfonate
CID 169065758
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
potassium 2-hydroxybutane-1-sulfonate
CID 59092896
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
1,2-dihydroxy-3-[1-hydroxybutan-2-yl(2-hydroxyethyl)amino]propane-1-sulfonate
CID 169065701
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
azanium 2-hydroxy-3-[2-hydroxyethyl(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonyl)amino]propane-1-sulfonate
CID 138396267

Frequently Asked Questions

What is the IUPAC name of 2,3-dihydroxy-3-[2-hydroxyethyl-[1-hydroxy-2-(hydroxymethyl)butan-2-yl]amino]propane-1-sulfonate?
The IUPAC name of 2,3-dihydroxy-3-[2-hydroxyethyl-[1-hydroxy-2-(hydroxymethyl)butan-2-yl]amino]propane-1-sulfonate (CID 169065806) is 2,3-dihydroxy-3-[2-hydroxyethyl-[1-hydroxy-2-(hydroxymethyl)butan-2-yl]amino]propane-1-sulfonate.
What is the SMILES notation for 2,3-dihydroxy-3-[2-hydroxyethyl-[1-hydroxy-2-(hydroxymethyl)butan-2-yl]amino]propane-1-sulfonate?
The canonical SMILES for 2,3-dihydroxy-3-[2-hydroxyethyl-[1-hydroxy-2-(hydroxymethyl)butan-2-yl]amino]propane-1-sulfonate is CCC(CO)(CO)N(CCO)C(O)C(O)CS(=O)(=O)[O-].
What is the InChIKey of 2,3-dihydroxy-3-[2-hydroxyethyl-[1-hydroxy-2-(hydroxymethyl)butan-2-yl]amino]propane-1-sulfonate?
The InChIKey is GTVVYCXZKBOPFU-UHFFFAOYSA-M. The full InChI is InChI=1S/C10H23NO8S/c1-2-10(6-13,7-14)11(3-4-12)9(16)8(15)5-20(17,18)19/h8-9,12-16H,2-7H2,1H3,(H,17,18,19)/p-1.
What are the key properties of 2,3-dihydroxy-3-[2-hydroxyethyl-[1-hydroxy-2-(hydroxymethyl)butan-2-yl]amino]propane-1-sulfonate?
2,3-dihydroxy-3-[2-hydroxyethyl-[1-hydroxy-2-(hydroxymethyl)butan-2-yl]amino]propane-1-sulfonate has a molecular weight of 316.35 g/mol, XLogP of -3.36, 10 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-dihydroxy-3-[2-hydroxyethyl-[1-hydroxy-2-(hydroxymethyl)butan-2-yl]amino]propane-1-sulfonate is sourced from PubChem (CID 169065806), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).