2-[(2S)-2-amino-4-methylsulfanylbutanoyl]oxyethyl-trimethylazanium

C10H23N2O2S+ — CID 57431463

IUPAC2-[(2S)-2-amino-4-methylsulfanylbutanoyl]oxyethyl-trimethylazanium
SMILESCSCC[C@H](N)C(=O)OCC[N+](C)(C)C
InChIInChI=1S/C10H23N2O2S/c1-12(2,3)6-7-14-10(13)9(11)5-8-15-4/h9H,5-8,11H2,1-4H3/q+1/t9-/m0/s1
InChIKeyMHKXYKMQSTUWFM-VIFPVBQESA-N
MW235.37 g/mol
LogP0.32
Rot. Bonds7

About 2-[(2S)-2-amino-4-methylsulfanylbutanoyl]oxyethyl-trimethylazanium

2-[(2S)-2-amino-4-methylsulfanylbutanoyl]oxyethyl-trimethylazanium (PubChem CID 57431463) has the molecular formula C10H23N2O2S+ and a molecular weight of 235.37 g/mol. Its IUPAC name is 2-[(2S)-2-amino-4-methylsulfanylbutanoyl]oxyethyl-trimethylazanium.

Molecular Properties

Compound Name2-[(2S)-2-amino-4-methylsulfanylbutanoyl]oxyethyl-trimethylazanium
PubChem CID57431463
Molecular FormulaC10H23N2O2S+
Molecular Weight235.37 g/mol
Exact Mass235.15
IUPAC Name2-[(2S)-2-amino-4-methylsulfanylbutanoyl]oxyethyl-trimethylazanium
SMILESCSCC[C@H](N)C(=O)OCC[N+](C)(C)C
InChIInChI=1S/C10H23N2O2S/c1-12(2,3)6-7-14-10(13)9(11)5-8-15-4/h9H,5-8,11H2,1-4H3/q+1/t9-/m0/s1
InChIKeyMHKXYKMQSTUWFM-VIFPVBQESA-N
XLogP0.32
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.37
LogP ≤ 50.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[(2S)-2-amino-4-methylsulfanylbutanoyl]oxyethyl-trimethylazanium?
The IUPAC name of 2-[(2S)-2-amino-4-methylsulfanylbutanoyl]oxyethyl-trimethylazanium (CID 57431463) is 2-[(2S)-2-amino-4-methylsulfanylbutanoyl]oxyethyl-trimethylazanium.
What is the SMILES notation for 2-[(2S)-2-amino-4-methylsulfanylbutanoyl]oxyethyl-trimethylazanium?
The canonical SMILES for 2-[(2S)-2-amino-4-methylsulfanylbutanoyl]oxyethyl-trimethylazanium is CSCC[C@H](N)C(=O)OCC[N+](C)(C)C.
What is the InChIKey of 2-[(2S)-2-amino-4-methylsulfanylbutanoyl]oxyethyl-trimethylazanium?
The InChIKey is MHKXYKMQSTUWFM-VIFPVBQESA-N. The full InChI is InChI=1S/C10H23N2O2S/c1-12(2,3)6-7-14-10(13)9(11)5-8-15-4/h9H,5-8,11H2,1-4H3/q+1/t9-/m0/s1.
What are the key properties of 2-[(2S)-2-amino-4-methylsulfanylbutanoyl]oxyethyl-trimethylazanium?
2-[(2S)-2-amino-4-methylsulfanylbutanoyl]oxyethyl-trimethylazanium has a molecular weight of 235.37 g/mol, XLogP of 0.32, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2S)-2-amino-4-methylsulfanylbutanoyl]oxyethyl-trimethylazanium is sourced from PubChem (CID 57431463), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).