3-[2-methylprop-2-enoyl(3-sulfopropyl)amino]propane-1-sulfonic acid

C10H19NO7S2 — CID 87513210

IUPAC3-[2-methylprop-2-enoyl(3-sulfopropyl)amino]propane-1-sulfonic acid
SMILESC=C(C)C(=O)N(CCCS(=O)(=O)O)CCCS(=O)(=O)O
InChIInChI=1S/C10H19NO7S2/c1-9(2)10(12)11(5-3-7-19(13,14)15)6-4-8-20(16,17)18/h1,3-8H2,2H3,(H,13,14,15)(H,16,17,18)
InChIKeyRAWDGPJVSXHFFP-UHFFFAOYSA-N
MW329.40 g/mol
LogP-0.05
Rot. Bonds9

About 3-[2-methylprop-2-enoyl(3-sulfopropyl)amino]propane-1-sulfonic acid

3-[2-methylprop-2-enoyl(3-sulfopropyl)amino]propane-1-sulfonic acid (PubChem CID 87513210) has the molecular formula C10H19NO7S2 and a molecular weight of 329.40 g/mol. Its IUPAC name is 3-[2-methylprop-2-enoyl(3-sulfopropyl)amino]propane-1-sulfonic acid.

Molecular Properties

Compound Name3-[2-methylprop-2-enoyl(3-sulfopropyl)amino]propane-1-sulfonic acid
PubChem CID87513210
Molecular FormulaC10H19NO7S2
Molecular Weight329.40 g/mol
Exact Mass329.06
IUPAC Name3-[2-methylprop-2-enoyl(3-sulfopropyl)amino]propane-1-sulfonic acid
SMILESC=C(C)C(=O)N(CCCS(=O)(=O)O)CCCS(=O)(=O)O
InChIInChI=1S/C10H19NO7S2/c1-9(2)10(12)11(5-3-7-19(13,14)15)6-4-8-20(16,17)18/h1,3-8H2,2H3,(H,13,14,15)(H,16,17,18)
InChIKeyRAWDGPJVSXHFFP-UHFFFAOYSA-N
XLogP-0.05
TPSA129.05 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.40
LogP ≤ 5-0.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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-[2-methylprop-2-enoyl(3-sulfopropyl)amino]propane-1-sulfonic acid?
The IUPAC name of 3-[2-methylprop-2-enoyl(3-sulfopropyl)amino]propane-1-sulfonic acid (CID 87513210) is 3-[2-methylprop-2-enoyl(3-sulfopropyl)amino]propane-1-sulfonic acid.
What is the SMILES notation for 3-[2-methylprop-2-enoyl(3-sulfopropyl)amino]propane-1-sulfonic acid?
The canonical SMILES for 3-[2-methylprop-2-enoyl(3-sulfopropyl)amino]propane-1-sulfonic acid is C=C(C)C(=O)N(CCCS(=O)(=O)O)CCCS(=O)(=O)O.
What is the InChIKey of 3-[2-methylprop-2-enoyl(3-sulfopropyl)amino]propane-1-sulfonic acid?
The InChIKey is RAWDGPJVSXHFFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H19NO7S2/c1-9(2)10(12)11(5-3-7-19(13,14)15)6-4-8-20(16,17)18/h1,3-8H2,2H3,(H,13,14,15)(H,16,17,18).
What are the key properties of 3-[2-methylprop-2-enoyl(3-sulfopropyl)amino]propane-1-sulfonic acid?
3-[2-methylprop-2-enoyl(3-sulfopropyl)amino]propane-1-sulfonic acid has a molecular weight of 329.40 g/mol, XLogP of -0.05, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-methylprop-2-enoyl(3-sulfopropyl)amino]propane-1-sulfonic acid is sourced from PubChem (CID 87513210), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).