1-hydroxy-2-(2-methylprop-2-enoylamino)ethanesulfonic acid

C6H11NO5S — CID 54533259

IUPAC1-hydroxy-2-(2-methylprop-2-enoylamino)ethanesulfonic acid
SMILESC=C(C)C(=O)NCC(O)S(=O)(=O)O
InChIInChI=1S/C6H11NO5S/c1-4(2)6(9)7-3-5(8)13(10,11)12/h5,8H,1,3H2,2H3,(H,7,9)(H,10,11,12)
InChIKeyYXZZMNAYEZVVGG-UHFFFAOYSA-N
MW209.22 g/mol
LogP-1.12
Rot. Bonds4

About 1-hydroxy-2-(2-methylprop-2-enoylamino)ethanesulfonic acid

1-hydroxy-2-(2-methylprop-2-enoylamino)ethanesulfonic acid (PubChem CID 54533259) has the molecular formula C6H11NO5S and a molecular weight of 209.22 g/mol. Its IUPAC name is 1-hydroxy-2-(2-methylprop-2-enoylamino)ethanesulfonic acid.

Molecular Properties

Compound Name1-hydroxy-2-(2-methylprop-2-enoylamino)ethanesulfonic acid
PubChem CID54533259
Molecular FormulaC6H11NO5S
Molecular Weight209.22 g/mol
Exact Mass209.04
IUPAC Name1-hydroxy-2-(2-methylprop-2-enoylamino)ethanesulfonic acid
SMILESC=C(C)C(=O)NCC(O)S(=O)(=O)O
InChIInChI=1S/C6H11NO5S/c1-4(2)6(9)7-3-5(8)13(10,11)12/h5,8H,1,3H2,2H3,(H,7,9)(H,10,11,12)
InChIKeyYXZZMNAYEZVVGG-UHFFFAOYSA-N
XLogP-1.12
TPSA103.70 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500209.22
LogP ≤ 5-1.12
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

N-(2-hydroxypropyl)-2-methylprop-2-enamide
CID 159380399
potassium 2-methyl-3-(2-methylprop-2-enoylamino)propane-1-sulfonate
CID 138705740
[2-methyl-3-(2-methylprop-2-enoylamino)propyl] methanesulfonate
CID 87327562
hydron;N-(2-hydroxypropyl)-2-methylprop-2-enamide
CID 87755917
N-(2-amino-2-methylsulfonylethyl)-2-methylprop-2-enamide
CID 174440551
trimethyl-[2-methyl-3-(2-methylprop-2-enoylamino)propyl]azanium
CID 87943190
2-(2-methylprop-2-enoylamino)-1-phenylethanesulfonic acid
CID 149433485
2-methyl-N-[2-methyl-3-[2-[2-methyl-3-(2-methylprop-2-enoylamino)propoxy]ethoxy]propyl]prop-2-enamide
CID 129238388
2-methyl-N-[2-[(2-methylprop-2-enoylamino)methyl]-3-(propan-2-ylamino)propyl]prop-2-enamide
CID 89088591
2-amino-3-(2-methylprop-2-enoylamino)propane-1-sulfinate
CID 174649622
3-hydroxy-3-(2-methylprop-2-enoylamino)propane-1-sulfonic acid
CID 54469633
3-(2-methylprop-2-enoylamino)prop-1-ene-1-sulfonic acid
CID 173290774

Frequently Asked Questions

What is the IUPAC name of 1-hydroxy-2-(2-methylprop-2-enoylamino)ethanesulfonic acid?
The IUPAC name of 1-hydroxy-2-(2-methylprop-2-enoylamino)ethanesulfonic acid (CID 54533259) is 1-hydroxy-2-(2-methylprop-2-enoylamino)ethanesulfonic acid.
What is the SMILES notation for 1-hydroxy-2-(2-methylprop-2-enoylamino)ethanesulfonic acid?
The canonical SMILES for 1-hydroxy-2-(2-methylprop-2-enoylamino)ethanesulfonic acid is C=C(C)C(=O)NCC(O)S(=O)(=O)O.
What is the InChIKey of 1-hydroxy-2-(2-methylprop-2-enoylamino)ethanesulfonic acid?
The InChIKey is YXZZMNAYEZVVGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H11NO5S/c1-4(2)6(9)7-3-5(8)13(10,11)12/h5,8H,1,3H2,2H3,(H,7,9)(H,10,11,12).
What are the key properties of 1-hydroxy-2-(2-methylprop-2-enoylamino)ethanesulfonic acid?
1-hydroxy-2-(2-methylprop-2-enoylamino)ethanesulfonic acid has a molecular weight of 209.22 g/mol, XLogP of -1.12, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-hydroxy-2-(2-methylprop-2-enoylamino)ethanesulfonic acid is sourced from PubChem (CID 54533259), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).