2-(2,3-dihydroxypropylamino)ethanesulfonic acid

C5H13NO5S — CID 20545750

IUPAC2-(2,3-dihydroxypropylamino)ethanesulfonic acid
SMILESO=S(=O)(O)CCNCC(O)CO
InChIInChI=1S/C5H13NO5S/c7-4-5(8)3-6-1-2-12(9,10)11/h5-8H,1-4H2,(H,9,10,11)
InChIKeyJMCQSLSABBLTGP-UHFFFAOYSA-N
MW199.23 g/mol
LogP-2.18
Rot. Bonds6

About 2-(2,3-dihydroxypropylamino)ethanesulfonic acid

2-(2,3-dihydroxypropylamino)ethanesulfonic acid (PubChem CID 20545750) has the molecular formula C5H13NO5S and a molecular weight of 199.23 g/mol. Its IUPAC name is 2-(2,3-dihydroxypropylamino)ethanesulfonic acid.

Molecular Properties

Compound Name2-(2,3-dihydroxypropylamino)ethanesulfonic acid
PubChem CID20545750
Molecular FormulaC5H13NO5S
Molecular Weight199.23 g/mol
Exact Mass199.05
IUPAC Name2-(2,3-dihydroxypropylamino)ethanesulfonic acid
SMILESO=S(=O)(O)CCNCC(O)CO
InChIInChI=1S/C5H13NO5S/c7-4-5(8)3-6-1-2-12(9,10)11/h5-8H,1-4H2,(H,9,10,11)
InChIKeyJMCQSLSABBLTGP-UHFFFAOYSA-N
XLogP-2.18
TPSA106.86 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500199.23
LogP ≤ 5-2.18
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

2-(2,3-dihydroxypropylamino)ethanesulfonic acid;propane-1-sulfonic acid
CID 20545749
2-hydroxy-3-(3-sulfopropylamino)propane-1-sulfonic acid
CID 88932687
(2R)-3-[[(2S)-2,3-dihydroxypropyl]amino]propane-1,2-diol
CID 93482173
(2R)-3-(2-chloroethylamino)propane-1,2-diol
CID 125498266
(2S)-3-(dodecylamino)propane-1,2-diol
CID 98095013
2-[[1,3-dihydroxy-2-(hydroxymethyl)propyl]amino]ethanesulfonic acid
CID 88640887
(2R)-3-(dodecylamino)propane-1,2-diol
CID 98095014
methanesulfonic acid;propane-1,2,3-triol
CID 71359937
(2S)-3-(3-pyrrolidin-1-ylpropylamino)propane-1,2-diol
CID 62991883
3-[2-[di(propan-2-yl)amino]ethylamino]propane-1,2-diol
CID 76891683
(2S)-3-(7-methyloctylamino)propane-1,2-diol
CID 107815051
(2S)-3-[2-[methyl(propan-2-yl)amino]ethylamino]propane-1,2-diol
CID 62641406

Frequently Asked Questions

What is the IUPAC name of 2-(2,3-dihydroxypropylamino)ethanesulfonic acid?
The IUPAC name of 2-(2,3-dihydroxypropylamino)ethanesulfonic acid (CID 20545750) is 2-(2,3-dihydroxypropylamino)ethanesulfonic acid.
What is the SMILES notation for 2-(2,3-dihydroxypropylamino)ethanesulfonic acid?
The canonical SMILES for 2-(2,3-dihydroxypropylamino)ethanesulfonic acid is O=S(=O)(O)CCNCC(O)CO.
What is the InChIKey of 2-(2,3-dihydroxypropylamino)ethanesulfonic acid?
The InChIKey is JMCQSLSABBLTGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H13NO5S/c7-4-5(8)3-6-1-2-12(9,10)11/h5-8H,1-4H2,(H,9,10,11).
What are the key properties of 2-(2,3-dihydroxypropylamino)ethanesulfonic acid?
2-(2,3-dihydroxypropylamino)ethanesulfonic acid has a molecular weight of 199.23 g/mol, XLogP of -2.18, 6 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,3-dihydroxypropylamino)ethanesulfonic acid is sourced from PubChem (CID 20545750), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).