2-(hydroxymethyl)-2-[(2-hydroxy-3-methylsulfonylpropyl)amino]propane-1,3-diol

C8H19NO6S — CID 118459124

IUPAC2-(hydroxymethyl)-2-[(2-hydroxy-3-methylsulfonylpropyl)amino]propane-1,3-diol
SMILESCS(=O)(=O)CC(O)CNC(CO)(CO)CO
InChIInChI=1S/C8H19NO6S/c1-16(14,15)3-7(13)2-9-8(4-10,5-11)6-12/h7,9-13H,2-6H2,1H3
InChIKeyDOIOSTBNLDGLNN-UHFFFAOYSA-N
MW257.31 g/mol
LogP-3.30
Rot. Bonds8

About 2-(hydroxymethyl)-2-[(2-hydroxy-3-methylsulfonylpropyl)amino]propane-1,3-diol

2-(hydroxymethyl)-2-[(2-hydroxy-3-methylsulfonylpropyl)amino]propane-1,3-diol (PubChem CID 118459124) has the molecular formula C8H19NO6S and a molecular weight of 257.31 g/mol. Its IUPAC name is 2-(hydroxymethyl)-2-[(2-hydroxy-3-methylsulfonylpropyl)amino]propane-1,3-diol.

Molecular Properties

Compound Name2-(hydroxymethyl)-2-[(2-hydroxy-3-methylsulfonylpropyl)amino]propane-1,3-diol
PubChem CID118459124
Molecular FormulaC8H19NO6S
Molecular Weight257.31 g/mol
Exact Mass257.09
IUPAC Name2-(hydroxymethyl)-2-[(2-hydroxy-3-methylsulfonylpropyl)amino]propane-1,3-diol
SMILESCS(=O)(=O)CC(O)CNC(CO)(CO)CO
InChIInChI=1S/C8H19NO6S/c1-16(14,15)3-7(13)2-9-8(4-10,5-11)6-12/h7,9-13H,2-6H2,1H3
InChIKeyDOIOSTBNLDGLNN-UHFFFAOYSA-N
XLogP-3.30
TPSA127.09 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.31
LogP ≤ 5-3.30
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

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Related Compounds

sodium;3-[[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]amino]-2-hydroxypropane-1-sulfonic acid;hydride
CID 173040678
2-hydroxy-3-[[1-hydroxy-2-(hydroxymethyl)-4-methylpentan-2-yl]amino]propane-1-sulfonic acid
CID 167409483
N-(2-hydroxy-3-methylsulfonylpropyl)acetamide
CID 165449735
1-(2-methylpropylamino)-3-methylsulfonylpropan-2-ol
CID 115476733
(2S)-2-hydroxy-3-[(1-hydroxy-2-methylpropan-2-yl)amino]propane-1-sulfonic acid
CID 7004980
2-(hydroxymethyl)-2-[[(2R)-2-hydroxypropyl]amino]propane-1,3-diol
CID 107852675
2-(2,2-dihydroxyethylamino)-2-(hydroxymethyl)propane-1,3-diol
CID 171384753
2-[[3-[[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]amino]-2-hydroxypropyl]amino]-2-(hydroxymethyl)propane-1,3-diol;2-[[3-[(1,3-dihydroxy-2-methylpropan-2-yl)amino]-2-hydroxypropyl]amino]-2-methylpropane-1,3-diol;2-[[2-hydroxy-3-[(1-hydroxy-2-methylpropan-2-yl)amino]propyl]amino]-2-methylpropan-1-ol
CID 158285222
2-ethyl-2-(1-methylsulfonylpropan-2-ylamino)propane-1,3-diol
CID 103935626
1-hydroxy-2-[[1-hydroxy-2-(hydroxymethyl)-4-methylpentan-2-yl]amino]ethanesulfonate
CID 167409499
2-amino-2-ethylpropane-1,3-diol;2-hydroxy-3-[(1-hydroxy-2-methylpropan-2-yl)amino]propane-1-sulfonic acid
CID 87853607
2-(hydroxymethyl)-2-(2-methylbutylamino)propane-1,3-diol
CID 107850968

Frequently Asked Questions

What is the IUPAC name of 2-(hydroxymethyl)-2-[(2-hydroxy-3-methylsulfonylpropyl)amino]propane-1,3-diol?
The IUPAC name of 2-(hydroxymethyl)-2-[(2-hydroxy-3-methylsulfonylpropyl)amino]propane-1,3-diol (CID 118459124) is 2-(hydroxymethyl)-2-[(2-hydroxy-3-methylsulfonylpropyl)amino]propane-1,3-diol.
What is the SMILES notation for 2-(hydroxymethyl)-2-[(2-hydroxy-3-methylsulfonylpropyl)amino]propane-1,3-diol?
The canonical SMILES for 2-(hydroxymethyl)-2-[(2-hydroxy-3-methylsulfonylpropyl)amino]propane-1,3-diol is CS(=O)(=O)CC(O)CNC(CO)(CO)CO.
What is the InChIKey of 2-(hydroxymethyl)-2-[(2-hydroxy-3-methylsulfonylpropyl)amino]propane-1,3-diol?
The InChIKey is DOIOSTBNLDGLNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H19NO6S/c1-16(14,15)3-7(13)2-9-8(4-10,5-11)6-12/h7,9-13H,2-6H2,1H3.
What are the key properties of 2-(hydroxymethyl)-2-[(2-hydroxy-3-methylsulfonylpropyl)amino]propane-1,3-diol?
2-(hydroxymethyl)-2-[(2-hydroxy-3-methylsulfonylpropyl)amino]propane-1,3-diol has a molecular weight of 257.31 g/mol, XLogP of -3.30, 8 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(hydroxymethyl)-2-[(2-hydroxy-3-methylsulfonylpropyl)amino]propane-1,3-diol is sourced from PubChem (CID 118459124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).