3-[methyl(prop-2-enoyl)amino]propane-1-sulfonic acid

C7H13NO4S — CID 19925751

IUPAC3-[methyl(prop-2-enoyl)amino]propane-1-sulfonic acid
SMILESC=CC(=O)N(C)CCCS(=O)(=O)O
InChIInChI=1S/C7H13NO4S/c1-3-7(9)8(2)5-4-6-13(10,11)12/h3H,1,4-6H2,2H3,(H,10,11,12)
InChIKeyHGTUYDZTGHHASH-UHFFFAOYSA-N
MW207.25 g/mol
LogP-0.09
Rot. Bonds5

About 3-[methyl(prop-2-enoyl)amino]propane-1-sulfonic acid

3-[methyl(prop-2-enoyl)amino]propane-1-sulfonic acid (PubChem CID 19925751) has the molecular formula C7H13NO4S and a molecular weight of 207.25 g/mol. Its IUPAC name is 3-[methyl(prop-2-enoyl)amino]propane-1-sulfonic acid.

Molecular Properties

Compound Name3-[methyl(prop-2-enoyl)amino]propane-1-sulfonic acid
PubChem CID19925751
Molecular FormulaC7H13NO4S
Molecular Weight207.25 g/mol
Exact Mass207.06
IUPAC Name3-[methyl(prop-2-enoyl)amino]propane-1-sulfonic acid
SMILESC=CC(=O)N(C)CCCS(=O)(=O)O
InChIInChI=1S/C7H13NO4S/c1-3-7(9)8(2)5-4-6-13(10,11)12/h3H,1,4-6H2,2H3,(H,10,11,12)
InChIKeyHGTUYDZTGHHASH-UHFFFAOYSA-N
XLogP-0.09
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500207.25
LogP ≤ 5-0.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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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Frequently Asked Questions

What is the IUPAC name of 3-[methyl(prop-2-enoyl)amino]propane-1-sulfonic acid?
The IUPAC name of 3-[methyl(prop-2-enoyl)amino]propane-1-sulfonic acid (CID 19925751) is 3-[methyl(prop-2-enoyl)amino]propane-1-sulfonic acid.
What is the SMILES notation for 3-[methyl(prop-2-enoyl)amino]propane-1-sulfonic acid?
The canonical SMILES for 3-[methyl(prop-2-enoyl)amino]propane-1-sulfonic acid is C=CC(=O)N(C)CCCS(=O)(=O)O.
What is the InChIKey of 3-[methyl(prop-2-enoyl)amino]propane-1-sulfonic acid?
The InChIKey is HGTUYDZTGHHASH-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H13NO4S/c1-3-7(9)8(2)5-4-6-13(10,11)12/h3H,1,4-6H2,2H3,(H,10,11,12).
What are the key properties of 3-[methyl(prop-2-enoyl)amino]propane-1-sulfonic acid?
3-[methyl(prop-2-enoyl)amino]propane-1-sulfonic acid has a molecular weight of 207.25 g/mol, XLogP of -0.09, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[methyl(prop-2-enoyl)amino]propane-1-sulfonic acid is sourced from PubChem (CID 19925751), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).