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

C7H13NO4S — CID 87065724

IUPAC1-[methyl(prop-2-enoyl)amino]propane-2-sulfonic acid
SMILESC=CC(=O)N(C)CC(C)S(=O)(=O)O
InChIInChI=1S/C7H13NO4S/c1-4-7(9)8(3)5-6(2)13(10,11)12/h4,6H,1,5H2,2-3H3,(H,10,11,12)
InChIKeyDFIIFWYPZBFOLE-UHFFFAOYSA-N
MW207.25 g/mol
LogP-0.09
Rot. Bonds4

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

1-[methyl(prop-2-enoyl)amino]propane-2-sulfonic acid (PubChem CID 87065724) has the molecular formula C7H13NO4S and a molecular weight of 207.25 g/mol. Its IUPAC name is 1-[methyl(prop-2-enoyl)amino]propane-2-sulfonic acid.

Molecular Properties

Compound Name1-[methyl(prop-2-enoyl)amino]propane-2-sulfonic acid
PubChem CID87065724
Molecular FormulaC7H13NO4S
Molecular Weight207.25 g/mol
Exact Mass207.06
IUPAC Name1-[methyl(prop-2-enoyl)amino]propane-2-sulfonic acid
SMILESC=CC(=O)N(C)CC(C)S(=O)(=O)O
InChIInChI=1S/C7H13NO4S/c1-4-7(9)8(3)5-6(2)13(10,11)12/h4,6H,1,5H2,2-3H3,(H,10,11,12)
InChIKeyDFIIFWYPZBFOLE-UHFFFAOYSA-N
XLogP-0.09
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
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 1-[methyl(prop-2-enoyl)amino]propane-2-sulfonic acid?
The IUPAC name of 1-[methyl(prop-2-enoyl)amino]propane-2-sulfonic acid (CID 87065724) is 1-[methyl(prop-2-enoyl)amino]propane-2-sulfonic acid.
What is the SMILES notation for 1-[methyl(prop-2-enoyl)amino]propane-2-sulfonic acid?
The canonical SMILES for 1-[methyl(prop-2-enoyl)amino]propane-2-sulfonic acid is C=CC(=O)N(C)CC(C)S(=O)(=O)O.
What is the InChIKey of 1-[methyl(prop-2-enoyl)amino]propane-2-sulfonic acid?
The InChIKey is DFIIFWYPZBFOLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H13NO4S/c1-4-7(9)8(3)5-6(2)13(10,11)12/h4,6H,1,5H2,2-3H3,(H,10,11,12).
What are the key properties of 1-[methyl(prop-2-enoyl)amino]propane-2-sulfonic acid?
1-[methyl(prop-2-enoyl)amino]propane-2-sulfonic acid has a molecular weight of 207.25 g/mol, XLogP of -0.09, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[methyl(prop-2-enoyl)amino]propane-2-sulfonic acid is sourced from PubChem (CID 87065724), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).