methyl (2S)-2-amino-3-(3-butyl-1-methylimidazol-1-ium-4-yl)propanoate

C12H22N3O2+ — CID 101389162

IUPACmethyl (2S)-2-amino-3-(3-butyl-1-methylimidazol-1-ium-4-yl)propanoate
SMILESCCCCn1c[n+](C)cc1C[C@H](N)C(=O)OC
InChIInChI=1S/C12H22N3O2/c1-4-5-6-15-9-14(2)8-10(15)7-11(13)12(16)17-3/h8-9,11H,4-7,13H2,1-3H3/q+1/t11-/m0/s1
InChIKeyMWRRCOABCCFZSI-NSHDSACASA-N
MW240.33 g/mol
LogP0.16
Rot. Bonds6

About methyl (2S)-2-amino-3-(3-butyl-1-methylimidazol-1-ium-4-yl)propanoate

methyl (2S)-2-amino-3-(3-butyl-1-methylimidazol-1-ium-4-yl)propanoate (PubChem CID 101389162) has the molecular formula C12H22N3O2+ and a molecular weight of 240.33 g/mol. Its IUPAC name is methyl (2S)-2-amino-3-(3-butyl-1-methylimidazol-1-ium-4-yl)propanoate.

Molecular Properties

Compound Namemethyl (2S)-2-amino-3-(3-butyl-1-methylimidazol-1-ium-4-yl)propanoate
PubChem CID101389162
Molecular FormulaC12H22N3O2+
Molecular Weight240.33 g/mol
Exact Mass240.17
IUPAC Namemethyl (2S)-2-amino-3-(3-butyl-1-methylimidazol-1-ium-4-yl)propanoate
SMILESCCCCn1c[n+](C)cc1C[C@H](N)C(=O)OC
InChIInChI=1S/C12H22N3O2/c1-4-5-6-15-9-14(2)8-10(15)7-11(13)12(16)17-3/h8-9,11H,4-7,13H2,1-3H3/q+1/t11-/m0/s1
InChIKeyMWRRCOABCCFZSI-NSHDSACASA-N
XLogP0.16
TPSA61.13 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.33
LogP ≤ 50.16
H-Bond Donors ≤ 51
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 methyl (2S)-2-amino-3-(3-butyl-1-methylimidazol-1-ium-4-yl)propanoate?
The IUPAC name of methyl (2S)-2-amino-3-(3-butyl-1-methylimidazol-1-ium-4-yl)propanoate (CID 101389162) is methyl (2S)-2-amino-3-(3-butyl-1-methylimidazol-1-ium-4-yl)propanoate.
What is the SMILES notation for methyl (2S)-2-amino-3-(3-butyl-1-methylimidazol-1-ium-4-yl)propanoate?
The canonical SMILES for methyl (2S)-2-amino-3-(3-butyl-1-methylimidazol-1-ium-4-yl)propanoate is CCCCn1c[n+](C)cc1C[C@H](N)C(=O)OC.
What is the InChIKey of methyl (2S)-2-amino-3-(3-butyl-1-methylimidazol-1-ium-4-yl)propanoate?
The InChIKey is MWRRCOABCCFZSI-NSHDSACASA-N. The full InChI is InChI=1S/C12H22N3O2/c1-4-5-6-15-9-14(2)8-10(15)7-11(13)12(16)17-3/h8-9,11H,4-7,13H2,1-3H3/q+1/t11-/m0/s1.
What are the key properties of methyl (2S)-2-amino-3-(3-butyl-1-methylimidazol-1-ium-4-yl)propanoate?
methyl (2S)-2-amino-3-(3-butyl-1-methylimidazol-1-ium-4-yl)propanoate has a molecular weight of 240.33 g/mol, XLogP of 0.16, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-amino-3-(3-butyl-1-methylimidazol-1-ium-4-yl)propanoate is sourced from PubChem (CID 101389162), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).