2-ethyl-2-(1-methylsulfonylpropan-2-ylamino)propane-1,3-diol

C9H21NO4S — CID 103935626

IUPAC2-ethyl-2-(1-methylsulfonylpropan-2-ylamino)propane-1,3-diol
SMILESCCC(CO)(CO)NC(C)CS(C)(=O)=O
InChIInChI=1S/C9H21NO4S/c1-4-9(6-11,7-12)10-8(2)5-15(3,13)14/h8,10-12H,4-7H2,1-3H3
InChIKeyROXBUXTVPKEGPH-UHFFFAOYSA-N
MW239.34 g/mol
LogP-0.86
Rot. Bonds7

About 2-ethyl-2-(1-methylsulfonylpropan-2-ylamino)propane-1,3-diol

2-ethyl-2-(1-methylsulfonylpropan-2-ylamino)propane-1,3-diol (PubChem CID 103935626) has the molecular formula C9H21NO4S and a molecular weight of 239.34 g/mol. Its IUPAC name is 2-ethyl-2-(1-methylsulfonylpropan-2-ylamino)propane-1,3-diol.

Molecular Properties

Compound Name2-ethyl-2-(1-methylsulfonylpropan-2-ylamino)propane-1,3-diol
PubChem CID103935626
Molecular FormulaC9H21NO4S
Molecular Weight239.34 g/mol
Exact Mass239.12
IUPAC Name2-ethyl-2-(1-methylsulfonylpropan-2-ylamino)propane-1,3-diol
SMILESCCC(CO)(CO)NC(C)CS(C)(=O)=O
InChIInChI=1S/C9H21NO4S/c1-4-9(6-11,7-12)10-8(2)5-15(3,13)14/h8,10-12H,4-7H2,1-3H3
InChIKeyROXBUXTVPKEGPH-UHFFFAOYSA-N
XLogP-0.86
TPSA86.63 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.34
LogP ≤ 5-0.86
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

2-ethyl-2-(4-methylpentan-2-ylamino)propane-1,3-diol
CID 115927596
2-ethyl-2-(1-methoxypropan-2-ylamino)propane-1,3-diol
CID 103935629
methyl 3-[[1-hydroxy-2-(hydroxymethyl)butan-2-yl]amino]butanoate
CID 103952300
3-[3-(hydroxymethyl)pentan-3-ylamino]butanoic acid
CID 62517979
N-(1-methylsulfonylpropan-2-yl)hydroxylamine
CID 82686077
3-[3-(hydroxymethyl)pentan-3-ylamino]-N-methylbutanamide
CID 115920289
2-ethyl-2-(2-methylsulfonylethylamino)butan-1-ol
CID 62517259
2-(hydroxymethyl)-2-[(2-hydroxy-3-methylsulfonylpropyl)amino]propane-1,3-diol
CID 118459124
N,N-diethyl-2-[[1-hydroxy-2-(hydroxymethyl)butan-2-yl]amino]propanamide
CID 114010536
2-(1-ethylsulfonylpropan-2-ylamino)-2-methylpentan-1-ol
CID 115920443
3-methyl-2-(1-methylsulfonylpropan-2-ylamino)pentan-1-ol
CID 115901375
(2S)-3-methyl-2-(1-methylsulfonylpropan-2-ylamino)butan-1-ol
CID 79254407

Frequently Asked Questions

What is the IUPAC name of 2-ethyl-2-(1-methylsulfonylpropan-2-ylamino)propane-1,3-diol?
The IUPAC name of 2-ethyl-2-(1-methylsulfonylpropan-2-ylamino)propane-1,3-diol (CID 103935626) is 2-ethyl-2-(1-methylsulfonylpropan-2-ylamino)propane-1,3-diol.
What is the SMILES notation for 2-ethyl-2-(1-methylsulfonylpropan-2-ylamino)propane-1,3-diol?
The canonical SMILES for 2-ethyl-2-(1-methylsulfonylpropan-2-ylamino)propane-1,3-diol is CCC(CO)(CO)NC(C)CS(C)(=O)=O.
What is the InChIKey of 2-ethyl-2-(1-methylsulfonylpropan-2-ylamino)propane-1,3-diol?
The InChIKey is ROXBUXTVPKEGPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H21NO4S/c1-4-9(6-11,7-12)10-8(2)5-15(3,13)14/h8,10-12H,4-7H2,1-3H3.
What are the key properties of 2-ethyl-2-(1-methylsulfonylpropan-2-ylamino)propane-1,3-diol?
2-ethyl-2-(1-methylsulfonylpropan-2-ylamino)propane-1,3-diol has a molecular weight of 239.34 g/mol, XLogP of -0.86, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethyl-2-(1-methylsulfonylpropan-2-ylamino)propane-1,3-diol is sourced from PubChem (CID 103935626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).