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

C9H20NO6S- — CID 169065808

IUPAC3-[[1-hydroxy-2-(hydroxymethyl)butan-2-yl]-(hydroxymethyl)amino]propane-1-sulfonate
SMILESCCC(CO)(CO)N(CO)CCCS(=O)(=O)[O-]
InChIInChI=1S/C9H21NO6S/c1-2-9(6-11,7-12)10(8-13)4-3-5-17(14,15)16/h11-13H,2-8H2,1H3,(H,14,15,16)/p-1
InChIKeySCENJPCSRINKMI-UHFFFAOYSA-M
MW270.33 g/mol
LogP-1.69
Rot. Bonds9

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

3-[[1-hydroxy-2-(hydroxymethyl)butan-2-yl]-(hydroxymethyl)amino]propane-1-sulfonate (PubChem CID 169065808) has the molecular formula C9H20NO6S- and a molecular weight of 270.33 g/mol. Its IUPAC name is 3-[[1-hydroxy-2-(hydroxymethyl)butan-2-yl]-(hydroxymethyl)amino]propane-1-sulfonate.

Molecular Properties

Compound Name3-[[1-hydroxy-2-(hydroxymethyl)butan-2-yl]-(hydroxymethyl)amino]propane-1-sulfonate
PubChem CID169065808
Molecular FormulaC9H20NO6S-
Molecular Weight270.33 g/mol
Exact Mass270.10
IUPAC Name3-[[1-hydroxy-2-(hydroxymethyl)butan-2-yl]-(hydroxymethyl)amino]propane-1-sulfonate
SMILESCCC(CO)(CO)N(CO)CCCS(=O)(=O)[O-]
InChIInChI=1S/C9H21NO6S/c1-2-9(6-11,7-12)10(8-13)4-3-5-17(14,15)16/h11-13H,2-8H2,1H3,(H,14,15,16)/p-1
InChIKeySCENJPCSRINKMI-UHFFFAOYSA-M
XLogP-1.69
TPSA121.13 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.33
LogP ≤ 5-1.69
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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

sodium 3-[acetyl(hydroxy)amino]propane-1-sulfonate
CID 56677107
3-[[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]-(2-sulfoethyl)amino]propane-1-sulfonic acid
CID 54366131
1,2-dihydroxy-2-[2-hydroxyethyl-[1-hydroxy-2-(hydroxymethyl)butan-2-yl]amino]ethanesulfonate
CID 169065758
sodium 3-(dimethylamino)propane-1-sulfonate
CID 23703542
zinc bis(4-hydroxybutane-1-sulfonate)
CID 88712471
3-[di(propan-2-yl)amino]propane-1-sulfonate;tetrabutylazanium
CID 91634022
2-[hydroxy(propan-2-yl)amino]ethanesulfonate
CID 58636265
2,3-dihydroxy-3-[2-hydroxyethyl-[1-hydroxy-2-(hydroxymethyl)butan-2-yl]amino]propane-1-sulfonate
CID 169065806
lithium butane-1-sulfonate
CID 23684871
sodium 16-hydroxyhexadecane-1-sulfonate
CID 87381218
sodium 12-hydroxydodecane-1-sulfonate
CID 87381250
disodium;2-[dodecyl(3-sulfonatopropyl)amino]acetate
CID 87220326

Frequently Asked Questions

What is the IUPAC name of 3-[[1-hydroxy-2-(hydroxymethyl)butan-2-yl]-(hydroxymethyl)amino]propane-1-sulfonate?
The IUPAC name of 3-[[1-hydroxy-2-(hydroxymethyl)butan-2-yl]-(hydroxymethyl)amino]propane-1-sulfonate (CID 169065808) is 3-[[1-hydroxy-2-(hydroxymethyl)butan-2-yl]-(hydroxymethyl)amino]propane-1-sulfonate.
What is the SMILES notation for 3-[[1-hydroxy-2-(hydroxymethyl)butan-2-yl]-(hydroxymethyl)amino]propane-1-sulfonate?
The canonical SMILES for 3-[[1-hydroxy-2-(hydroxymethyl)butan-2-yl]-(hydroxymethyl)amino]propane-1-sulfonate is CCC(CO)(CO)N(CO)CCCS(=O)(=O)[O-].
What is the InChIKey of 3-[[1-hydroxy-2-(hydroxymethyl)butan-2-yl]-(hydroxymethyl)amino]propane-1-sulfonate?
The InChIKey is SCENJPCSRINKMI-UHFFFAOYSA-M. The full InChI is InChI=1S/C9H21NO6S/c1-2-9(6-11,7-12)10(8-13)4-3-5-17(14,15)16/h11-13H,2-8H2,1H3,(H,14,15,16)/p-1.
What are the key properties of 3-[[1-hydroxy-2-(hydroxymethyl)butan-2-yl]-(hydroxymethyl)amino]propane-1-sulfonate?
3-[[1-hydroxy-2-(hydroxymethyl)butan-2-yl]-(hydroxymethyl)amino]propane-1-sulfonate has a molecular weight of 270.33 g/mol, XLogP of -1.69, 9 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[1-hydroxy-2-(hydroxymethyl)butan-2-yl]-(hydroxymethyl)amino]propane-1-sulfonate is sourced from PubChem (CID 169065808), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).