3-hydroxy-3-(2-methylprop-2-enoylamino)propane-1-sulfonic acid

C7H13NO5S — CID 54469633

IUPAC3-hydroxy-3-(2-methylprop-2-enoylamino)propane-1-sulfonic acid
SMILESC=C(C)C(=O)NC(O)CCS(=O)(=O)O
InChIInChI=1S/C7H13NO5S/c1-5(2)7(10)8-6(9)3-4-14(11,12)13/h6,9H,1,3-4H2,2H3,(H,8,10)(H,11,12,13)
InChIKeyXHJXFHXSFARMPI-UHFFFAOYSA-N
MW223.25 g/mol
LogP-0.73
Rot. Bonds5

About 3-hydroxy-3-(2-methylprop-2-enoylamino)propane-1-sulfonic acid

3-hydroxy-3-(2-methylprop-2-enoylamino)propane-1-sulfonic acid (PubChem CID 54469633) has the molecular formula C7H13NO5S and a molecular weight of 223.25 g/mol. Its IUPAC name is 3-hydroxy-3-(2-methylprop-2-enoylamino)propane-1-sulfonic acid.

Molecular Properties

Compound Name3-hydroxy-3-(2-methylprop-2-enoylamino)propane-1-sulfonic acid
PubChem CID54469633
Molecular FormulaC7H13NO5S
Molecular Weight223.25 g/mol
Exact Mass223.05
IUPAC Name3-hydroxy-3-(2-methylprop-2-enoylamino)propane-1-sulfonic acid
SMILESC=C(C)C(=O)NC(O)CCS(=O)(=O)O
InChIInChI=1S/C7H13NO5S/c1-5(2)7(10)8-6(9)3-4-14(11,12)13/h6,9H,1,3-4H2,2H3,(H,8,10)(H,11,12,13)
InChIKeyXHJXFHXSFARMPI-UHFFFAOYSA-N
XLogP-0.73
TPSA103.70 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.25
LogP ≤ 5-0.73
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

3-hydroxy-3-(prop-2-enoylamino)propane-1-sulfonic acid
CID 54121753
N-(1,2-dihydroxyethyl)-2-methylprop-2-enamide
CID 88801162
N-[1-(dimethylamino)propyl]-2-methylprop-2-enamide;propane-1-sulfonic acid
CID 174106634
N-[4-(dibutylamino)butan-2-yl]-2-methylprop-2-enamide;propane-1-sulfonic acid
CID 174880311
2-(2-methylprop-2-enoylamino)decane-1-sulfonic acid
CID 87948398
2-[[1-(2-methylprop-2-enoylamino)-10-oxodecyl]amino]ethanesulfonic acid
CID 18366434
bis(2-methylprop-2-enoylamino)methanesulfonate
CID 140789010
3,3-bis[methyl(2-methylprop-2-enoyl)amino]propane-1-sulfonic acid
CID 129175414
2-methyl-N-[(1S)-1-sulfanylethyl]prop-2-enamide
CID 134338956
N-[4-(methanesulfonamido)butan-2-yl]-2-methylprop-2-enamide
CID 139973186
5-methyl-4-oxohex-5-ene-1-sulfonic acid
CID 19862030
1-hydroxy-2-(2-methylprop-2-enoylamino)ethanesulfonic acid
CID 54533259

Frequently Asked Questions

What is the IUPAC name of 3-hydroxy-3-(2-methylprop-2-enoylamino)propane-1-sulfonic acid?
The IUPAC name of 3-hydroxy-3-(2-methylprop-2-enoylamino)propane-1-sulfonic acid (CID 54469633) is 3-hydroxy-3-(2-methylprop-2-enoylamino)propane-1-sulfonic acid.
What is the SMILES notation for 3-hydroxy-3-(2-methylprop-2-enoylamino)propane-1-sulfonic acid?
The canonical SMILES for 3-hydroxy-3-(2-methylprop-2-enoylamino)propane-1-sulfonic acid is C=C(C)C(=O)NC(O)CCS(=O)(=O)O.
What is the InChIKey of 3-hydroxy-3-(2-methylprop-2-enoylamino)propane-1-sulfonic acid?
The InChIKey is XHJXFHXSFARMPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H13NO5S/c1-5(2)7(10)8-6(9)3-4-14(11,12)13/h6,9H,1,3-4H2,2H3,(H,8,10)(H,11,12,13).
What are the key properties of 3-hydroxy-3-(2-methylprop-2-enoylamino)propane-1-sulfonic acid?
3-hydroxy-3-(2-methylprop-2-enoylamino)propane-1-sulfonic acid has a molecular weight of 223.25 g/mol, XLogP of -0.73, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-hydroxy-3-(2-methylprop-2-enoylamino)propane-1-sulfonic acid is sourced from PubChem (CID 54469633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).