(2S)-2-aminopropanoate;1-ethyl-3-methylimidazol-3-ium

C9H17N3O2 — CID 55270442

IUPAC(2S)-2-aminopropanoate;1-ethyl-3-methylimidazol-3-ium
SMILESCCn1cc[n+](C)c1.C[C@H](N)C(=O)[O-]
InChIInChI=1S/C6H11N2.C3H7NO2/c1-3-8-5-4-7(2)6-8;1-2(4)3(5)6/h4-6H,3H2,1-2H3;2H,4H2,1H3,(H,5,6)/q+1;/p-1/t;2-/m.0/s1
InChIKeyNJYVKYFXBDKITN-WNQIDUERSA-M
MW199.25 g/mol
LogP-1.58
Rot. Bonds2

About (2S)-2-aminopropanoate;1-ethyl-3-methylimidazol-3-ium

(2S)-2-aminopropanoate;1-ethyl-3-methylimidazol-3-ium (PubChem CID 55270442) has the molecular formula C9H17N3O2 and a molecular weight of 199.25 g/mol. Its IUPAC name is (2S)-2-aminopropanoate;1-ethyl-3-methylimidazol-3-ium.

Molecular Properties

Compound Name(2S)-2-aminopropanoate;1-ethyl-3-methylimidazol-3-ium
PubChem CID55270442
Molecular FormulaC9H17N3O2
Molecular Weight199.25 g/mol
Exact Mass199.13
IUPAC Name(2S)-2-aminopropanoate;1-ethyl-3-methylimidazol-3-ium
SMILESCCn1cc[n+](C)c1.C[C@H](N)C(=O)[O-]
InChIInChI=1S/C6H11N2.C3H7NO2/c1-3-8-5-4-7(2)6-8;1-2(4)3(5)6/h4-6H,3H2,1-2H3;2H,4H2,1H3,(H,5,6)/q+1;/p-1/t;2-/m.0/s1
InChIKeyNJYVKYFXBDKITN-WNQIDUERSA-M
XLogP-1.58
TPSA74.96 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500199.25
LogP ≤ 5-1.58
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 (2S)-2-aminopropanoate;1-ethyl-3-methylimidazol-3-ium?
The IUPAC name of (2S)-2-aminopropanoate;1-ethyl-3-methylimidazol-3-ium (CID 55270442) is (2S)-2-aminopropanoate;1-ethyl-3-methylimidazol-3-ium.
What is the SMILES notation for (2S)-2-aminopropanoate;1-ethyl-3-methylimidazol-3-ium?
The canonical SMILES for (2S)-2-aminopropanoate;1-ethyl-3-methylimidazol-3-ium is CCn1cc[n+](C)c1.C[C@H](N)C(=O)[O-].
What is the InChIKey of (2S)-2-aminopropanoate;1-ethyl-3-methylimidazol-3-ium?
The InChIKey is NJYVKYFXBDKITN-WNQIDUERSA-M. The full InChI is InChI=1S/C6H11N2.C3H7NO2/c1-3-8-5-4-7(2)6-8;1-2(4)3(5)6/h4-6H,3H2,1-2H3;2H,4H2,1H3,(H,5,6)/q+1;/p-1/t;2-/m.0/s1.
What are the key properties of (2S)-2-aminopropanoate;1-ethyl-3-methylimidazol-3-ium?
(2S)-2-aminopropanoate;1-ethyl-3-methylimidazol-3-ium has a molecular weight of 199.25 g/mol, XLogP of -1.58, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-aminopropanoate;1-ethyl-3-methylimidazol-3-ium is sourced from PubChem (CID 55270442), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).