1-hydroxy-2-methyl-2-(prop-2-enoylamino)propane-1-sulfonic acid

C7H13NO5S — CID 18784390

IUPAC1-hydroxy-2-methyl-2-(prop-2-enoylamino)propane-1-sulfonic acid
SMILESC=CC(=O)NC(C)(C)C(O)S(=O)(=O)O
InChIInChI=1S/C7H13NO5S/c1-4-5(9)8-7(2,3)6(10)14(11,12)13/h4,6,10H,1H2,2-3H3,(H,8,9)(H,11,12,13)
InChIKeyLIMANZKDTUWXFH-UHFFFAOYSA-N
MW223.25 g/mol
LogP-0.73
Rot. Bonds4

About 1-hydroxy-2-methyl-2-(prop-2-enoylamino)propane-1-sulfonic acid

1-hydroxy-2-methyl-2-(prop-2-enoylamino)propane-1-sulfonic acid (PubChem CID 18784390) has the molecular formula C7H13NO5S and a molecular weight of 223.25 g/mol. Its IUPAC name is 1-hydroxy-2-methyl-2-(prop-2-enoylamino)propane-1-sulfonic acid.

Molecular Properties

Compound Name1-hydroxy-2-methyl-2-(prop-2-enoylamino)propane-1-sulfonic acid
PubChem CID18784390
Molecular FormulaC7H13NO5S
Molecular Weight223.25 g/mol
Exact Mass223.05
IUPAC Name1-hydroxy-2-methyl-2-(prop-2-enoylamino)propane-1-sulfonic acid
SMILESC=CC(=O)NC(C)(C)C(O)S(=O)(=O)O
InChIInChI=1S/C7H13NO5S/c1-4-5(9)8-7(2,3)6(10)14(11,12)13/h4,6,10H,1H2,2-3H3,(H,8,9)(H,11,12,13)
InChIKeyLIMANZKDTUWXFH-UHFFFAOYSA-N
XLogP-0.73
TPSA103.70 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
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': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

3-methyl-3-(prop-2-enoylamino)-2-sulfobutanoic acid
CID 122583527
2,2-dimethyl-1,1-bis(prop-2-enoylamino)propane-1-sulfonic acid
CID 163211981
3,3-bis(prop-2-enoylamino)pent-4-ene-2-sulfonic acid
CID 140562301
azane;2-(prop-2-enoylamino)butane-2-sulfonic acid
CID 174864476
azane;2,2-dimethyl-1-(prop-2-enoylamino)propane-1-sulfonic acid
CID 174724043
2-(prop-2-enoylamino)hexane-2-sulfonic acid
CID 88727238
2-methyl-2-(prop-2-enoylamino)propane-1-sulfonic acid;dihydrate
CID 141386572
alumane;2-methyl-2-(prop-2-enoylamino)propane-1-sulfonic acid
CID 173293073
N-[1-amino-1-(prop-2-enoylamino)ethyl]prop-2-enamide
CID 87509338
N-tert-butylprop-2-enamide;sulfane
CID 158648389
2,3,3-trimethyl-2-(prop-2-enoylamino)butane-1-sulfonic acid
CID 175545779
sodium;methanolate;2-methyl-2-(prop-2-enoylamino)propane-1-sulfonic acid
CID 175540739

Frequently Asked Questions

What is the IUPAC name of 1-hydroxy-2-methyl-2-(prop-2-enoylamino)propane-1-sulfonic acid?
The IUPAC name of 1-hydroxy-2-methyl-2-(prop-2-enoylamino)propane-1-sulfonic acid (CID 18784390) is 1-hydroxy-2-methyl-2-(prop-2-enoylamino)propane-1-sulfonic acid.
What is the SMILES notation for 1-hydroxy-2-methyl-2-(prop-2-enoylamino)propane-1-sulfonic acid?
The canonical SMILES for 1-hydroxy-2-methyl-2-(prop-2-enoylamino)propane-1-sulfonic acid is C=CC(=O)NC(C)(C)C(O)S(=O)(=O)O.
What is the InChIKey of 1-hydroxy-2-methyl-2-(prop-2-enoylamino)propane-1-sulfonic acid?
The InChIKey is LIMANZKDTUWXFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H13NO5S/c1-4-5(9)8-7(2,3)6(10)14(11,12)13/h4,6,10H,1H2,2-3H3,(H,8,9)(H,11,12,13).
What are the key properties of 1-hydroxy-2-methyl-2-(prop-2-enoylamino)propane-1-sulfonic acid?
1-hydroxy-2-methyl-2-(prop-2-enoylamino)propane-1-sulfonic acid has a molecular weight of 223.25 g/mol, XLogP of -0.73, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-hydroxy-2-methyl-2-(prop-2-enoylamino)propane-1-sulfonic acid is sourced from PubChem (CID 18784390), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).