2-methyl-2-[3-[2-(4-prop-2-enoyloxybutanoyloxy)-3-(2-prop-2-enoyloxyethylcarbamoyloxy)propyl]sulfanylpropanoylamino]propane-1-sulfonic acid

C23H36N2O12S2 — CID 158147524

IUPAC2-methyl-2-[3-[2-(4-prop-2-enoyloxybutanoyloxy)-3-(2-prop-2-enoyloxyethylcarbamoyloxy)propyl]sulfanylpropanoylamino]propane-1-sulfonic acid
SMILESC=CC(=O)OCCCC(=O)OC(COC(=O)NCCOC(=O)C=C)CSCCC(=O)NC(C)(C)CS(=O)(=O)O
InChIInChI=1S/C23H36N2O12S2/c1-5-19(27)34-11-7-8-21(29)37-17(14-36-22(30)24-10-12-35-20(28)6-2)15-38-13-9-18(26)25-23(3,4)16-39(31,32)33/h5-6,17H,1-2,7-16H2,3-4H3,(H,24,30)(H,25,26)(H,31,32,33)
InChIKeyPPBWWYSATVHKDP-UHFFFAOYSA-N
MW596.68 g/mol
LogP0.77
Rot. Bonds20

About 2-methyl-2-[3-[2-(4-prop-2-enoyloxybutanoyloxy)-3-(2-prop-2-enoyloxyethylcarbamoyloxy)propyl]sulfanylpropanoylamino]propane-1-sulfonic acid

2-methyl-2-[3-[2-(4-prop-2-enoyloxybutanoyloxy)-3-(2-prop-2-enoyloxyethylcarbamoyloxy)propyl]sulfanylpropanoylamino]propane-1-sulfonic acid (PubChem CID 158147524) has the molecular formula C23H36N2O12S2 and a molecular weight of 596.68 g/mol. Its IUPAC name is 2-methyl-2-[3-[2-(4-prop-2-enoyloxybutanoyloxy)-3-(2-prop-2-enoyloxyethylcarbamoyloxy)propyl]sulfanylpropanoylamino]propane-1-sulfonic acid.

Molecular Properties

Compound Name2-methyl-2-[3-[2-(4-prop-2-enoyloxybutanoyloxy)-3-(2-prop-2-enoyloxyethylcarbamoyloxy)propyl]sulfanylpropanoylamino]propane-1-sulfonic acid
PubChem CID158147524
Molecular FormulaC23H36N2O12S2
Molecular Weight596.68 g/mol
Exact Mass596.17
IUPAC Name2-methyl-2-[3-[2-(4-prop-2-enoyloxybutanoyloxy)-3-(2-prop-2-enoyloxyethylcarbamoyloxy)propyl]sulfanylpropanoylamino]propane-1-sulfonic acid
SMILESC=CC(=O)OCCCC(=O)OC(COC(=O)NCCOC(=O)C=C)CSCCC(=O)NC(C)(C)CS(=O)(=O)O
InChIInChI=1S/C23H36N2O12S2/c1-5-19(27)34-11-7-8-21(29)37-17(14-36-22(30)24-10-12-35-20(28)6-2)15-38-13-9-18(26)25-23(3,4)16-39(31,32)33/h5-6,17H,1-2,7-16H2,3-4H3,(H,24,30)(H,25,26)(H,31,32,33)
InChIKeyPPBWWYSATVHKDP-UHFFFAOYSA-N
XLogP0.77
TPSA200.70 Ų
H-Bond Donors3
H-Bond Acceptors12
Rotatable Bonds20
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500596.68
LogP ≤ 50.77
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1012

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': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Analyze 2-methyl-2-[3-[2-(4-prop-2-enoyloxybutanoyloxy)-3-(2-prop-2-enoyloxyethylcarbamoyloxy)propyl]sulfanylpropanoylamino]propane-1-sulfonic acid with MolForge

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Related Compounds

2-[3-(9-methoxy-11-oxododecyl)sulfanylpropanoylamino]-2-methylpropane-1-sulfonic acid
CID 20802114
[5-(tert-butylamino)-5-oxopentyl] prop-2-enoate
CID 59532918
propan-2-yl 4-oxo-4-(4-prop-2-enoyloxybutylamino)butanoate
CID 59532817
2-(3-prop-2-enoyloxypropoxycarbonylamino)ethyl butanoate
CID 88854736
2-(3-hexadecylsulfanylpropanoylamino)-2-methylpropane-1-sulfonic acid
CID 20764777
2-methyl-2-(3-octadecylsulfanylpropanoylamino)propane-1-sulfonic acid
CID 89264166
2-(1-methoxypropan-2-yloxycarbonylamino)ethyl prop-2-enoate
CID 170150798
4-[1-[3-[1-(2-methylprop-2-enoyloxy)ethenoxy]-3-oxopropyl]sulfanyl-3-[2-(2-methylprop-2-enoyloxy)ethylcarbamoyloxy]propan-2-yl]oxy-4-oxobutanoic acid
CID 90322729
2-(2-prop-2-enoyloxyethylcarbamoyloxy)ethyl 2-methylpropanoate
CID 140648691
1-[2-(2-methylprop-2-enoyloxy)ethylcarbamoyloxy]propan-2-yl 4-(2-methylprop-2-enoyloxy)butanoate
CID 159154859
2-[[3-[3-(2-bromoethoxy)-3-oxopropyl]sulfanyl-2-[2-(2-methylprop-2-enoyloxy)ethylcarbamoyloxy]propoxy]carbonylamino]ethyl 2-methylprop-2-enoate
CID 59248520
4-(iodooxycarbonylamino)butyl prop-2-enoate
CID 154989529

Frequently Asked Questions

What is the IUPAC name of 2-methyl-2-[3-[2-(4-prop-2-enoyloxybutanoyloxy)-3-(2-prop-2-enoyloxyethylcarbamoyloxy)propyl]sulfanylpropanoylamino]propane-1-sulfonic acid?
The IUPAC name of 2-methyl-2-[3-[2-(4-prop-2-enoyloxybutanoyloxy)-3-(2-prop-2-enoyloxyethylcarbamoyloxy)propyl]sulfanylpropanoylamino]propane-1-sulfonic acid (CID 158147524) is 2-methyl-2-[3-[2-(4-prop-2-enoyloxybutanoyloxy)-3-(2-prop-2-enoyloxyethylcarbamoyloxy)propyl]sulfanylpropanoylamino]propane-1-sulfonic acid.
What is the SMILES notation for 2-methyl-2-[3-[2-(4-prop-2-enoyloxybutanoyloxy)-3-(2-prop-2-enoyloxyethylcarbamoyloxy)propyl]sulfanylpropanoylamino]propane-1-sulfonic acid?
The canonical SMILES for 2-methyl-2-[3-[2-(4-prop-2-enoyloxybutanoyloxy)-3-(2-prop-2-enoyloxyethylcarbamoyloxy)propyl]sulfanylpropanoylamino]propane-1-sulfonic acid is C=CC(=O)OCCCC(=O)OC(COC(=O)NCCOC(=O)C=C)CSCCC(=O)NC(C)(C)CS(=O)(=O)O.
What is the InChIKey of 2-methyl-2-[3-[2-(4-prop-2-enoyloxybutanoyloxy)-3-(2-prop-2-enoyloxyethylcarbamoyloxy)propyl]sulfanylpropanoylamino]propane-1-sulfonic acid?
The InChIKey is PPBWWYSATVHKDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H36N2O12S2/c1-5-19(27)34-11-7-8-21(29)37-17(14-36-22(30)24-10-12-35-20(28)6-2)15-38-13-9-18(26)25-23(3,4)16-39(31,32)33/h5-6,17H,1-2,7-16H2,3-4H3,(H,24,30)(H,25,26)(H,31,32,33).
What are the key properties of 2-methyl-2-[3-[2-(4-prop-2-enoyloxybutanoyloxy)-3-(2-prop-2-enoyloxyethylcarbamoyloxy)propyl]sulfanylpropanoylamino]propane-1-sulfonic acid?
2-methyl-2-[3-[2-(4-prop-2-enoyloxybutanoyloxy)-3-(2-prop-2-enoyloxyethylcarbamoyloxy)propyl]sulfanylpropanoylamino]propane-1-sulfonic acid has a molecular weight of 596.68 g/mol, XLogP of 0.77, 20 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-2-[3-[2-(4-prop-2-enoyloxybutanoyloxy)-3-(2-prop-2-enoyloxyethylcarbamoyloxy)propyl]sulfanylpropanoylamino]propane-1-sulfonic acid is sourced from PubChem (CID 158147524), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).