4-[[(E)-docos-2-enoyl]-methylamino]butane-1-sulfonic acid

C27H53NO4S — CID 101284664

IUPAC4-[[(E)-docos-2-enoyl]-methylamino]butane-1-sulfonic acid
SMILESCCCCCCCCCCCCCCCCCCC/C=C/C(=O)N(C)CCCCS(=O)(=O)O
InChIInChI=1S/C27H53NO4S/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-24-27(29)28(2)25-22-23-26-33(30,31)32/h21,24H,3-20,22-23,25-26H2,1-2H3,(H,30,31,32)/b24-21+
InChIKeyUDHUJDRXCFUBLN-DARPEHSRSA-N
MW487.79 g/mol
LogP7.71
Rot. Bonds24

About 4-[[(E)-docos-2-enoyl]-methylamino]butane-1-sulfonic acid

4-[[(E)-docos-2-enoyl]-methylamino]butane-1-sulfonic acid (PubChem CID 101284664) has the molecular formula C27H53NO4S and a molecular weight of 487.79 g/mol. Its IUPAC name is 4-[[(E)-docos-2-enoyl]-methylamino]butane-1-sulfonic acid.

Molecular Properties

Compound Name4-[[(E)-docos-2-enoyl]-methylamino]butane-1-sulfonic acid
PubChem CID101284664
Molecular FormulaC27H53NO4S
Molecular Weight487.79 g/mol
Exact Mass487.37
IUPAC Name4-[[(E)-docos-2-enoyl]-methylamino]butane-1-sulfonic acid
SMILESCCCCCCCCCCCCCCCCCCC/C=C/C(=O)N(C)CCCCS(=O)(=O)O
InChIInChI=1S/C27H53NO4S/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-24-27(29)28(2)25-22-23-26-33(30,31)32/h21,24H,3-20,22-23,25-26H2,1-2H3,(H,30,31,32)/b24-21+
InChIKeyUDHUJDRXCFUBLN-DARPEHSRSA-N
XLogP7.71
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds24
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500487.79
LogP ≤ 57.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

sodium 4-[methyl-[(E)-tetradec-2-enoyl]amino]butane-1-sulfonate
CID 101284623
sodium 4-[methyl-[(E)-tetracos-2-enoyl]amino]butane-1-sulfonate
CID 101284684
potassium 4-[[(E)-henicos-2-enoyl]-methylamino]butane-1-sulfonate
CID 101284661
calcium bis(4-[[(E)-heptadec-2-enoyl]-methylamino]butane-1-sulfonate)
CID 101284638
4-[[(Z)-docos-13-enoyl]-methylamino]butane-1-sulfonic acid
CID 101284668
calcium bis(3-[methyl-[(E)-tridec-2-enoyl]amino]propane-1-sulfonate)
CID 101283914
sodium 3-[[(E)-heptadec-2-enoyl]-methylamino]propane-1-sulfonate
CID 101284318
potassium 3-[[(E)-dodec-2-enoyl]-methylamino]propane-1-sulfonate
CID 101283909
sodium 2-[methyl-[(E)-octadec-2-enoyl]amino]ethanesulfonate
CID 101283620
potassium 2-[methyl-[(E)-octadec-2-enoyl]amino]ethanesulfonate
CID 101283622
potassium 2-[[(E)-dodec-2-enoyl]-methylamino]ethanesulfonate
CID 101283598
potassium 2-[methyl-[(E)-pentadec-2-enoyl]amino]ethanesulfonate
CID 101283610

Frequently Asked Questions

What is the IUPAC name of 4-[[(E)-docos-2-enoyl]-methylamino]butane-1-sulfonic acid?
The IUPAC name of 4-[[(E)-docos-2-enoyl]-methylamino]butane-1-sulfonic acid (CID 101284664) is 4-[[(E)-docos-2-enoyl]-methylamino]butane-1-sulfonic acid.
What is the SMILES notation for 4-[[(E)-docos-2-enoyl]-methylamino]butane-1-sulfonic acid?
The canonical SMILES for 4-[[(E)-docos-2-enoyl]-methylamino]butane-1-sulfonic acid is CCCCCCCCCCCCCCCCCCC/C=C/C(=O)N(C)CCCCS(=O)(=O)O.
What is the InChIKey of 4-[[(E)-docos-2-enoyl]-methylamino]butane-1-sulfonic acid?
The InChIKey is UDHUJDRXCFUBLN-DARPEHSRSA-N. The full InChI is InChI=1S/C27H53NO4S/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-24-27(29)28(2)25-22-23-26-33(30,31)32/h21,24H,3-20,22-23,25-26H2,1-2H3,(H,30,31,32)/b24-21+.
What are the key properties of 4-[[(E)-docos-2-enoyl]-methylamino]butane-1-sulfonic acid?
4-[[(E)-docos-2-enoyl]-methylamino]butane-1-sulfonic acid has a molecular weight of 487.79 g/mol, XLogP of 7.71, 24 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(E)-docos-2-enoyl]-methylamino]butane-1-sulfonic acid is sourced from PubChem (CID 101284664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).