(2S)-2-amino-4-methylsulfanylbutanoate;1-ethyl-3-methylimidazol-3-ium

C11H21N3O2S — CID 87299782

IUPAC(2S)-2-amino-4-methylsulfanylbutanoate;1-ethyl-3-methylimidazol-3-ium
SMILESCCn1cc[n+](C)c1.CSCC[C@H](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;/p-1/t;4-/m.0/s1
InChIKeyZNJOTVQYCBLERX-VWMHFEHESA-M
MW259.38 g/mol
LogP-0.85
Rot. Bonds5

About (2S)-2-amino-4-methylsulfanylbutanoate;1-ethyl-3-methylimidazol-3-ium

(2S)-2-amino-4-methylsulfanylbutanoate;1-ethyl-3-methylimidazol-3-ium (PubChem CID 87299782) has the molecular formula C11H21N3O2S and a molecular weight of 259.38 g/mol. Its IUPAC name is (2S)-2-amino-4-methylsulfanylbutanoate;1-ethyl-3-methylimidazol-3-ium.

Molecular Properties

Compound Name(2S)-2-amino-4-methylsulfanylbutanoate;1-ethyl-3-methylimidazol-3-ium
PubChem CID87299782
Molecular FormulaC11H21N3O2S
Molecular Weight259.38 g/mol
Exact Mass259.14
IUPAC Name(2S)-2-amino-4-methylsulfanylbutanoate;1-ethyl-3-methylimidazol-3-ium
SMILESCCn1cc[n+](C)c1.CSCC[C@H](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;/p-1/t;4-/m.0/s1
InChIKeyZNJOTVQYCBLERX-VWMHFEHESA-M
XLogP-0.85
TPSA74.96 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.38
LogP ≤ 5-0.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (2S)-2-amino-4-methylsulfanylbutanoate;1-ethyl-3-methylimidazol-3-ium with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-4-methylsulfanylbutanoate;1-ethyl-3-methylimidazol-3-ium?
The IUPAC name of (2S)-2-amino-4-methylsulfanylbutanoate;1-ethyl-3-methylimidazol-3-ium (CID 87299782) is (2S)-2-amino-4-methylsulfanylbutanoate;1-ethyl-3-methylimidazol-3-ium.
What is the SMILES notation for (2S)-2-amino-4-methylsulfanylbutanoate;1-ethyl-3-methylimidazol-3-ium?
The canonical SMILES for (2S)-2-amino-4-methylsulfanylbutanoate;1-ethyl-3-methylimidazol-3-ium is CCn1cc[n+](C)c1.CSCC[C@H](N)C(=O)[O-].
What is the InChIKey of (2S)-2-amino-4-methylsulfanylbutanoate;1-ethyl-3-methylimidazol-3-ium?
The InChIKey is ZNJOTVQYCBLERX-VWMHFEHESA-M. 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;/p-1/t;4-/m.0/s1.
What are the key properties of (2S)-2-amino-4-methylsulfanylbutanoate;1-ethyl-3-methylimidazol-3-ium?
(2S)-2-amino-4-methylsulfanylbutanoate;1-ethyl-3-methylimidazol-3-ium has a molecular weight of 259.38 g/mol, XLogP of -0.85, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-4-methylsulfanylbutanoate;1-ethyl-3-methylimidazol-3-ium is sourced from PubChem (CID 87299782), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).