2-amino-4-methylsulfanylbutanoic acid;1-ethyl-3-methylimidazol-3-ium

C11H22N3O2S+ — CID 87299781

IUPAC2-amino-4-methylsulfanylbutanoic acid;1-ethyl-3-methylimidazol-3-ium
SMILESCCn1cc[n+](C)c1.CSCCC(N)C(=O)O
InChIInChI=1S/C6H11N2.C5H11NO2S/c1-3-8-5-4-7(2)6-8;1-9-3-2-4(6)5(7)8/h4-6H,3H2,1-2H3;4H,2-3,6H2,1H3,(H,7,8)/q+1;
InChIKeyZNJOTVQYCBLERX-UHFFFAOYSA-N
MW260.38 g/mol
LogP0.48
Rot. Bonds5

About 2-amino-4-methylsulfanylbutanoic acid;1-ethyl-3-methylimidazol-3-ium

2-amino-4-methylsulfanylbutanoic acid;1-ethyl-3-methylimidazol-3-ium (PubChem CID 87299781) has the molecular formula C11H22N3O2S+ and a molecular weight of 260.38 g/mol. Its IUPAC name is 2-amino-4-methylsulfanylbutanoic acid;1-ethyl-3-methylimidazol-3-ium.

Molecular Properties

Compound Name2-amino-4-methylsulfanylbutanoic acid;1-ethyl-3-methylimidazol-3-ium
PubChem CID87299781
Molecular FormulaC11H22N3O2S+
Molecular Weight260.38 g/mol
Exact Mass260.14
IUPAC Name2-amino-4-methylsulfanylbutanoic acid;1-ethyl-3-methylimidazol-3-ium
SMILESCCn1cc[n+](C)c1.CSCCC(N)C(=O)O
InChIInChI=1S/C6H11N2.C5H11NO2S/c1-3-8-5-4-7(2)6-8;1-9-3-2-4(6)5(7)8/h4-6H,3H2,1-2H3;4H,2-3,6H2,1H3,(H,7,8)/q+1;
InChIKeyZNJOTVQYCBLERX-UHFFFAOYSA-N
XLogP0.48
TPSA72.13 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.38
LogP ≤ 50.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-amino-4-methylsulfanylbutanoic acid;1-ethyl-3-methylimidazol-3-ium?
The IUPAC name of 2-amino-4-methylsulfanylbutanoic acid;1-ethyl-3-methylimidazol-3-ium (CID 87299781) is 2-amino-4-methylsulfanylbutanoic acid;1-ethyl-3-methylimidazol-3-ium.
What is the SMILES notation for 2-amino-4-methylsulfanylbutanoic acid;1-ethyl-3-methylimidazol-3-ium?
The canonical SMILES for 2-amino-4-methylsulfanylbutanoic acid;1-ethyl-3-methylimidazol-3-ium is CCn1cc[n+](C)c1.CSCCC(N)C(=O)O.
What is the InChIKey of 2-amino-4-methylsulfanylbutanoic acid;1-ethyl-3-methylimidazol-3-ium?
The InChIKey is ZNJOTVQYCBLERX-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H11N2.C5H11NO2S/c1-3-8-5-4-7(2)6-8;1-9-3-2-4(6)5(7)8/h4-6H,3H2,1-2H3;4H,2-3,6H2,1H3,(H,7,8)/q+1;.
What are the key properties of 2-amino-4-methylsulfanylbutanoic acid;1-ethyl-3-methylimidazol-3-ium?
2-amino-4-methylsulfanylbutanoic acid;1-ethyl-3-methylimidazol-3-ium has a molecular weight of 260.38 g/mol, XLogP of 0.48, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-4-methylsulfanylbutanoic acid;1-ethyl-3-methylimidazol-3-ium is sourced from PubChem (CID 87299781), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).