3-aminooxysulfonylpropyl 3-(2-methylprop-2-enoyloxy)-2-(2-methylprop-2-enoyloxymethyl)propanoate

C15H23NO9S — CID 122613105

IUPAC3-aminooxysulfonylpropyl 3-(2-methylprop-2-enoyloxy)-2-(2-methylprop-2-enoyloxymethyl)propanoate
SMILESC=C(C)C(=O)OCC(COC(=O)C(=C)C)C(=O)OCCCS(=O)(=O)ON
InChIInChI=1S/C15H23NO9S/c1-10(2)13(17)23-8-12(9-24-14(18)11(3)4)15(19)22-6-5-7-26(20,21)25-16/h12H,1,3,5-9,16H2,2,4H3
InChIKeySCWLSIGUYTZFCP-UHFFFAOYSA-N
MW393.41 g/mol
LogP-0.01
Rot. Bonds12

About 3-aminooxysulfonylpropyl 3-(2-methylprop-2-enoyloxy)-2-(2-methylprop-2-enoyloxymethyl)propanoate

3-aminooxysulfonylpropyl 3-(2-methylprop-2-enoyloxy)-2-(2-methylprop-2-enoyloxymethyl)propanoate (PubChem CID 122613105) has the molecular formula C15H23NO9S and a molecular weight of 393.41 g/mol. Its IUPAC name is 3-aminooxysulfonylpropyl 3-(2-methylprop-2-enoyloxy)-2-(2-methylprop-2-enoyloxymethyl)propanoate.

Molecular Properties

Compound Name3-aminooxysulfonylpropyl 3-(2-methylprop-2-enoyloxy)-2-(2-methylprop-2-enoyloxymethyl)propanoate
PubChem CID122613105
Molecular FormulaC15H23NO9S
Molecular Weight393.41 g/mol
Exact Mass393.11
IUPAC Name3-aminooxysulfonylpropyl 3-(2-methylprop-2-enoyloxy)-2-(2-methylprop-2-enoyloxymethyl)propanoate
SMILESC=C(C)C(=O)OCC(COC(=O)C(=C)C)C(=O)OCCCS(=O)(=O)ON
InChIInChI=1S/C15H23NO9S/c1-10(2)13(17)23-8-12(9-24-14(18)11(3)4)15(19)22-6-5-7-26(20,21)25-16/h12H,1,3,5-9,16H2,2,4H3
InChIKeySCWLSIGUYTZFCP-UHFFFAOYSA-N
XLogP-0.01
TPSA148.29 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds12
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.41
LogP ≤ 5-0.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

4-[3-(2-methylprop-2-enoyloxy)-2-(2-methylprop-2-enoyloxymethyl)propanoyl]oxybutane-1-sulfonic acid
CID 122611431
4-aminooxysulfonylbutyl 2,2-bis(2-methylprop-2-enoyloxymethyl)pentanoate
CID 122611413
4-[3-(2-methylprop-2-enoyloxy)-2-(2-methylprop-2-enoyloxymethyl)propanoyl]oxybutane-2-sulfonic acid
CID 118002454
3-[3-(2-methylprop-2-enoyloxysulfonyl)propoxysulfonyl]propyl 2-methylprop-2-enoate
CID 174759874
3-(trifluoromethylsulfonylsulfamoyl)propyl 2-methylprop-2-enoate
CID 58364089
3-(trimethyl-λ4-sulfanyl)propyl 2-methylprop-2-enoate
CID 126489334
2-aminooxysulfonylethyl 2,2-bis(2-methylprop-2-enoyloxymethyl)octanoate
CID 122613278
bis[4-(2-methylprop-2-enoyloxy)butyl] oxalate
CID 118147382
2-(trifluoromethylsulfonylsulfamoyl)ethyl 2-methylprop-2-enoate
CID 88911957
3-(2-methylprop-2-enoyloxy)propyl 2-methylprop-2-enoate;phosphoric acid
CID 87531056
[3-methoxy-2-(methoxymethyl)propyl] 2-methylprop-2-enoate
CID 58701380
6-(2-methylprop-2-enoyloxy)hexane-1-sulfonate
CID 140800705

Frequently Asked Questions

What is the IUPAC name of 3-aminooxysulfonylpropyl 3-(2-methylprop-2-enoyloxy)-2-(2-methylprop-2-enoyloxymethyl)propanoate?
The IUPAC name of 3-aminooxysulfonylpropyl 3-(2-methylprop-2-enoyloxy)-2-(2-methylprop-2-enoyloxymethyl)propanoate (CID 122613105) is 3-aminooxysulfonylpropyl 3-(2-methylprop-2-enoyloxy)-2-(2-methylprop-2-enoyloxymethyl)propanoate.
What is the SMILES notation for 3-aminooxysulfonylpropyl 3-(2-methylprop-2-enoyloxy)-2-(2-methylprop-2-enoyloxymethyl)propanoate?
The canonical SMILES for 3-aminooxysulfonylpropyl 3-(2-methylprop-2-enoyloxy)-2-(2-methylprop-2-enoyloxymethyl)propanoate is C=C(C)C(=O)OCC(COC(=O)C(=C)C)C(=O)OCCCS(=O)(=O)ON.
What is the InChIKey of 3-aminooxysulfonylpropyl 3-(2-methylprop-2-enoyloxy)-2-(2-methylprop-2-enoyloxymethyl)propanoate?
The InChIKey is SCWLSIGUYTZFCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23NO9S/c1-10(2)13(17)23-8-12(9-24-14(18)11(3)4)15(19)22-6-5-7-26(20,21)25-16/h12H,1,3,5-9,16H2,2,4H3.
What are the key properties of 3-aminooxysulfonylpropyl 3-(2-methylprop-2-enoyloxy)-2-(2-methylprop-2-enoyloxymethyl)propanoate?
3-aminooxysulfonylpropyl 3-(2-methylprop-2-enoyloxy)-2-(2-methylprop-2-enoyloxymethyl)propanoate has a molecular weight of 393.41 g/mol, XLogP of -0.01, 12 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 3-aminooxysulfonylpropyl 3-(2-methylprop-2-enoyloxy)-2-(2-methylprop-2-enoyloxymethyl)propanoate is sourced from PubChem (CID 122613105), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).