3-[ethyl(2-methylprop-2-enoyloxy)amino]propane-1-sulfonic acid

C9H17NO5S — CID 87146950

IUPAC3-[ethyl(2-methylprop-2-enoyloxy)amino]propane-1-sulfonic acid
SMILESC=C(C)C(=O)ON(CC)CCCS(=O)(=O)O
InChIInChI=1S/C9H17NO5S/c1-4-10(15-9(11)8(2)3)6-5-7-16(12,13)14/h2,4-7H2,1,3H3,(H,12,13,14)
InChIKeyCNDAAOVIYFSDJG-UHFFFAOYSA-N
MW251.30 g/mol
LogP0.62
Rot. Bonds7

About 3-[ethyl(2-methylprop-2-enoyloxy)amino]propane-1-sulfonic acid

3-[ethyl(2-methylprop-2-enoyloxy)amino]propane-1-sulfonic acid (PubChem CID 87146950) has the molecular formula C9H17NO5S and a molecular weight of 251.30 g/mol. Its IUPAC name is 3-[ethyl(2-methylprop-2-enoyloxy)amino]propane-1-sulfonic acid.

Molecular Properties

Compound Name3-[ethyl(2-methylprop-2-enoyloxy)amino]propane-1-sulfonic acid
PubChem CID87146950
Molecular FormulaC9H17NO5S
Molecular Weight251.30 g/mol
Exact Mass251.08
IUPAC Name3-[ethyl(2-methylprop-2-enoyloxy)amino]propane-1-sulfonic acid
SMILESC=C(C)C(=O)ON(CC)CCCS(=O)(=O)O
InChIInChI=1S/C9H17NO5S/c1-4-10(15-9(11)8(2)3)6-5-7-16(12,13)14/h2,4-7H2,1,3H3,(H,12,13,14)
InChIKeyCNDAAOVIYFSDJG-UHFFFAOYSA-N
XLogP0.62
TPSA83.91 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.30
LogP ≤ 50.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

3-[methyl-[2-(2-methylprop-2-enoyloxy)ethyl]amino]propane-1-sulfonic acid
CID 89470521
(dipropylamino) 2-methylprop-2-enoate
CID 54482611
N-ethyl-N-prop-1-en-2-yloxybutan-1-amine
CID 167223941
2-(2-methylprop-2-enoyloxy)ethanesulfonic acid;hydrate
CID 139744922
5-methyl-4-oxohex-5-ene-1-sulfonic acid
CID 19862030
potassium;hydride;2-(2-methylprop-2-enoyloxy)ethanesulfonic acid
CID 173327634
dibutyl-[3-(2-methylprop-2-enoyloxy)propyl]-(3-sulfopropyl)azanium
CID 134346440
3-[1-(2-methylprop-2-enoyloxy)ethenyl-(3-sulfopropoxy)phosphoryl]oxypropane-1-sulfonic acid
CID 87910354
4-oxopentane-1-sulfonic acid
CID 58091797
4-[3-(2-methylprop-2-enoyloxy)-2-(2-methylprop-2-enoyloxymethyl)propanoyl]oxybutane-1-sulfonic acid
CID 122611431
azane;2-hydroxyethyl 2-methylprop-2-enoate;propane-1-sulfonic acid
CID 174612493
3-[methyl-[methyl(3-sulfopropyl)carbamoyl]amino]propane-1-sulfonic acid
CID 58598637

Frequently Asked Questions

What is the IUPAC name of 3-[ethyl(2-methylprop-2-enoyloxy)amino]propane-1-sulfonic acid?
The IUPAC name of 3-[ethyl(2-methylprop-2-enoyloxy)amino]propane-1-sulfonic acid (CID 87146950) is 3-[ethyl(2-methylprop-2-enoyloxy)amino]propane-1-sulfonic acid.
What is the SMILES notation for 3-[ethyl(2-methylprop-2-enoyloxy)amino]propane-1-sulfonic acid?
The canonical SMILES for 3-[ethyl(2-methylprop-2-enoyloxy)amino]propane-1-sulfonic acid is C=C(C)C(=O)ON(CC)CCCS(=O)(=O)O.
What is the InChIKey of 3-[ethyl(2-methylprop-2-enoyloxy)amino]propane-1-sulfonic acid?
The InChIKey is CNDAAOVIYFSDJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H17NO5S/c1-4-10(15-9(11)8(2)3)6-5-7-16(12,13)14/h2,4-7H2,1,3H3,(H,12,13,14).
What are the key properties of 3-[ethyl(2-methylprop-2-enoyloxy)amino]propane-1-sulfonic acid?
3-[ethyl(2-methylprop-2-enoyloxy)amino]propane-1-sulfonic acid has a molecular weight of 251.30 g/mol, XLogP of 0.62, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[ethyl(2-methylprop-2-enoyloxy)amino]propane-1-sulfonic acid is sourced from PubChem (CID 87146950), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).