2-methyl-2-[3-[1-[(Z)-octadec-9-enyl]peroxyethenylsulfanyl]propanoylamino]propane-1-sulfonic acid

C27H51NO6S2 — CID 89264161

IUPAC2-methyl-2-[3-[1-[(Z)-octadec-9-enyl]peroxyethenylsulfanyl]propanoylamino]propane-1-sulfonic acid
SMILESC=C(OOCCCCCCCC/C=C\CCCCCCCC)SCCC(=O)NC(C)(C)CS(=O)(=O)O
InChIInChI=1S/C27H51NO6S2/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-22-33-34-25(2)35-23-21-26(29)28-27(3,4)24-36(30,31)32/h12-13H,2,5-11,14-24H2,1,3-4H3,(H,28,29)(H,30,31,32)/b13-12-
InChIKeyVVRNWKXNFRPYNO-SEYXRHQNSA-N
MW549.84 g/mol
LogP7.35
Rot. Bonds25

About 2-methyl-2-[3-[1-[(Z)-octadec-9-enyl]peroxyethenylsulfanyl]propanoylamino]propane-1-sulfonic acid

2-methyl-2-[3-[1-[(Z)-octadec-9-enyl]peroxyethenylsulfanyl]propanoylamino]propane-1-sulfonic acid (PubChem CID 89264161) has the molecular formula C27H51NO6S2 and a molecular weight of 549.84 g/mol. Its IUPAC name is 2-methyl-2-[3-[1-[(Z)-octadec-9-enyl]peroxyethenylsulfanyl]propanoylamino]propane-1-sulfonic acid.

Molecular Properties

Compound Name2-methyl-2-[3-[1-[(Z)-octadec-9-enyl]peroxyethenylsulfanyl]propanoylamino]propane-1-sulfonic acid
PubChem CID89264161
Molecular FormulaC27H51NO6S2
Molecular Weight549.84 g/mol
Exact Mass549.32
IUPAC Name2-methyl-2-[3-[1-[(Z)-octadec-9-enyl]peroxyethenylsulfanyl]propanoylamino]propane-1-sulfonic acid
SMILESC=C(OOCCCCCCCC/C=C\CCCCCCCC)SCCC(=O)NC(C)(C)CS(=O)(=O)O
InChIInChI=1S/C27H51NO6S2/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-22-33-34-25(2)35-23-21-26(29)28-27(3,4)24-36(30,31)32/h12-13H,2,5-11,14-24H2,1,3-4H3,(H,28,29)(H,30,31,32)/b13-12-
InChIKeyVVRNWKXNFRPYNO-SEYXRHQNSA-N
XLogP7.35
TPSA101.93 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds25
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500549.84
LogP ≤ 57.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}

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Related Compounds

2-(3-hexadecylsulfanylpropanoylamino)-2-methylpropane-1-sulfonic acid
CID 20764777
2-methyl-2-(3-octylsulfanylpropanoylamino)propane-1-sulfonic acid
CID 88832156
2-methyl-2-(3-octadecylsulfanylpropanoylamino)propane-1-sulfonic acid
CID 89264166
2-methyl-2-(4-methylpentanoylamino)propane-1-sulfonic acid
CID 147723036
nonyl undec-8-eneperoxoate
CID 91244158
[(Z)-2-methyltricos-14-en-2-yl] hydrogen sulfate
CID 141087746
2-methyl-2-[3-[[methyl-[[3-[(2-methyl-1-sulfopropan-2-yl)amino]-3-oxopropoxy]methyl]amino]methoxy]propanoylamino]propane-1-sulfonic acid
CID 101427005
(Z)-tridec-2-ene-1-sulfonic acid
CID 139805956
nonadec-2-ene-1-sulfonic acid
CID 54546820
(E)-octacos-2-ene-1-sulfonic acid
CID 90188027
bis[(E)-tridec-6-enyl] butanedioate
CID 101280854
bis[(E)-tridec-5-enyl] butanedioate
CID 101280853

Frequently Asked Questions

What is the IUPAC name of 2-methyl-2-[3-[1-[(Z)-octadec-9-enyl]peroxyethenylsulfanyl]propanoylamino]propane-1-sulfonic acid?
The IUPAC name of 2-methyl-2-[3-[1-[(Z)-octadec-9-enyl]peroxyethenylsulfanyl]propanoylamino]propane-1-sulfonic acid (CID 89264161) is 2-methyl-2-[3-[1-[(Z)-octadec-9-enyl]peroxyethenylsulfanyl]propanoylamino]propane-1-sulfonic acid.
What is the SMILES notation for 2-methyl-2-[3-[1-[(Z)-octadec-9-enyl]peroxyethenylsulfanyl]propanoylamino]propane-1-sulfonic acid?
The canonical SMILES for 2-methyl-2-[3-[1-[(Z)-octadec-9-enyl]peroxyethenylsulfanyl]propanoylamino]propane-1-sulfonic acid is C=C(OOCCCCCCCC/C=C\CCCCCCCC)SCCC(=O)NC(C)(C)CS(=O)(=O)O.
What is the InChIKey of 2-methyl-2-[3-[1-[(Z)-octadec-9-enyl]peroxyethenylsulfanyl]propanoylamino]propane-1-sulfonic acid?
The InChIKey is VVRNWKXNFRPYNO-SEYXRHQNSA-N. The full InChI is InChI=1S/C27H51NO6S2/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-22-33-34-25(2)35-23-21-26(29)28-27(3,4)24-36(30,31)32/h12-13H,2,5-11,14-24H2,1,3-4H3,(H,28,29)(H,30,31,32)/b13-12-.
What are the key properties of 2-methyl-2-[3-[1-[(Z)-octadec-9-enyl]peroxyethenylsulfanyl]propanoylamino]propane-1-sulfonic acid?
2-methyl-2-[3-[1-[(Z)-octadec-9-enyl]peroxyethenylsulfanyl]propanoylamino]propane-1-sulfonic acid has a molecular weight of 549.84 g/mol, XLogP of 7.35, 25 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-2-[3-[1-[(Z)-octadec-9-enyl]peroxyethenylsulfanyl]propanoylamino]propane-1-sulfonic acid is sourced from PubChem (CID 89264161), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).