2-hydroxy-2-methyl-3-(prop-2-enoylamino)propane-1-sulfonic acid

C7H13NO5S — CID 174974804

IUPAC2-hydroxy-2-methyl-3-(prop-2-enoylamino)propane-1-sulfonic acid
SMILESC=CC(=O)NCC(C)(O)CS(=O)(=O)O
InChIInChI=1S/C7H13NO5S/c1-3-6(9)8-4-7(2,10)5-14(11,12)13/h3,10H,1,4-5H2,2H3,(H,8,9)(H,11,12,13)
InChIKeyXUXORLHGHRXJQE-UHFFFAOYSA-N
MW223.25 g/mol
LogP-1.07
Rot. Bonds5

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

2-hydroxy-2-methyl-3-(prop-2-enoylamino)propane-1-sulfonic acid (PubChem CID 174974804) has the molecular formula C7H13NO5S and a molecular weight of 223.25 g/mol. Its IUPAC name is 2-hydroxy-2-methyl-3-(prop-2-enoylamino)propane-1-sulfonic acid.

Molecular Properties

Compound Name2-hydroxy-2-methyl-3-(prop-2-enoylamino)propane-1-sulfonic acid
PubChem CID174974804
Molecular FormulaC7H13NO5S
Molecular Weight223.25 g/mol
Exact Mass223.05
IUPAC Name2-hydroxy-2-methyl-3-(prop-2-enoylamino)propane-1-sulfonic acid
SMILESC=CC(=O)NCC(C)(O)CS(=O)(=O)O
InChIInChI=1S/C7H13NO5S/c1-3-6(9)8-4-7(2,10)5-14(11,12)13/h3,10H,1,4-5H2,2H3,(H,8,9)(H,11,12,13)
InChIKeyXUXORLHGHRXJQE-UHFFFAOYSA-N
XLogP-1.07
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 ≤ 5-1.07
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

potassium;2,2-dimethyl-3-(prop-2-enoylamino)propane-1-sulfonic acid;hydride
CID 174745288
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
1-(prop-2-enoylamino)-2-[(prop-2-enoylamino)methyl]butane-2-sulfonic acid
CID 87757557
bis[2-methyl-1-(prop-2-enoylamino)propan-2-yl] sulfate
CID 174730556
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
potassium;sodium;hydride;bis(2-methyl-2-(prop-2-enoylamino)propane-1-sulfonic acid)
CID 175213008
N-[2-methyl-2-(methylamino)propyl]prop-2-enamide
CID 155577367
N-(2-ethyl-2-methylbutyl)prop-2-enamide
CID 146614205
2-methyl-2-(prop-2-enoylamino)propane-1-sulfonic acid;1-methylsulfonylethene
CID 157315544
N-(2-methyl-2-propan-2-yloxypropyl)prop-2-enamide
CID 167098282

Frequently Asked Questions

What is the IUPAC name of 2-hydroxy-2-methyl-3-(prop-2-enoylamino)propane-1-sulfonic acid?
The IUPAC name of 2-hydroxy-2-methyl-3-(prop-2-enoylamino)propane-1-sulfonic acid (CID 174974804) is 2-hydroxy-2-methyl-3-(prop-2-enoylamino)propane-1-sulfonic acid.
What is the SMILES notation for 2-hydroxy-2-methyl-3-(prop-2-enoylamino)propane-1-sulfonic acid?
The canonical SMILES for 2-hydroxy-2-methyl-3-(prop-2-enoylamino)propane-1-sulfonic acid is C=CC(=O)NCC(C)(O)CS(=O)(=O)O.
What is the InChIKey of 2-hydroxy-2-methyl-3-(prop-2-enoylamino)propane-1-sulfonic acid?
The InChIKey is XUXORLHGHRXJQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H13NO5S/c1-3-6(9)8-4-7(2,10)5-14(11,12)13/h3,10H,1,4-5H2,2H3,(H,8,9)(H,11,12,13).
What are the key properties of 2-hydroxy-2-methyl-3-(prop-2-enoylamino)propane-1-sulfonic acid?
2-hydroxy-2-methyl-3-(prop-2-enoylamino)propane-1-sulfonic acid has a molecular weight of 223.25 g/mol, XLogP of -1.07, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hydroxy-2-methyl-3-(prop-2-enoylamino)propane-1-sulfonic acid is sourced from PubChem (CID 174974804), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).