2-aminopentanedioic acid;1-ethyl-3-methylimidazol-3-ium

C11H20N3O4+ — CID 175019180

IUPAC2-aminopentanedioic acid;1-ethyl-3-methylimidazol-3-ium
SMILESCCn1cc[n+](C)c1.NC(CCC(=O)O)C(=O)O
InChIInChI=1S/C6H11N2.C5H9NO4/c1-3-8-5-4-7(2)6-8;6-3(5(9)10)1-2-4(7)8/h4-6H,3H2,1-2H3;3H,1-2,6H2,(H,7,8)(H,9,10)/q+1;
InChIKeyUFAWJLREKRHGOH-UHFFFAOYSA-N
MW258.30 g/mol
LogP-0.40
Rot. Bonds5

About 2-aminopentanedioic acid;1-ethyl-3-methylimidazol-3-ium

2-aminopentanedioic acid;1-ethyl-3-methylimidazol-3-ium (PubChem CID 175019180) has the molecular formula C11H20N3O4+ and a molecular weight of 258.30 g/mol. Its IUPAC name is 2-aminopentanedioic acid;1-ethyl-3-methylimidazol-3-ium.

Molecular Properties

Compound Name2-aminopentanedioic acid;1-ethyl-3-methylimidazol-3-ium
PubChem CID175019180
Molecular FormulaC11H20N3O4+
Molecular Weight258.30 g/mol
Exact Mass258.14
IUPAC Name2-aminopentanedioic acid;1-ethyl-3-methylimidazol-3-ium
SMILESCCn1cc[n+](C)c1.NC(CCC(=O)O)C(=O)O
InChIInChI=1S/C6H11N2.C5H9NO4/c1-3-8-5-4-7(2)6-8;6-3(5(9)10)1-2-4(7)8/h4-6H,3H2,1-2H3;3H,1-2,6H2,(H,7,8)(H,9,10)/q+1;
InChIKeyUFAWJLREKRHGOH-UHFFFAOYSA-N
XLogP-0.40
TPSA109.43 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.30
LogP ≤ 5-0.40
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(2S)-2-aminobutanedioic acid;bis(1-ethyl-3-methylimidazol-3-ium)
CID 175029710
(2S)-2-aminopropanoic acid;1-ethyl-3-methylimidazol-3-ium
CID 87299363
1-ethyl-3-methylimidazol-3-ium;pentanedioic acid;acetate
CID 175511750
(2S)-2-aminopentanedioic acid;benzene
CID 161035359
(2R)-2-amino(1,2,3,4,5-13C5)pentanedioic acid
CID 121494059
2-aminopentanedioic acid
CID 611
2-aminobutanedioic acid;1-(3-methylimidazol-3-ium-1-yl)propan-1-amine
CID 175140991
magnesium;(2S)-2-aminopentanedioic acid;hydride;hydrochloride
CID 173441751
(2S)-2-aminopentanedioic acid;heptahydrate
CID 156766287
(2S)-2-aminopentanedioic acid;hydrobromide
CID 87753976
(2R)-2-aminopentanedioic acid;hydrate
CID 87451212
2-aminopentanedioic acid;hexahydrate
CID 173177476

Frequently Asked Questions

What is the IUPAC name of 2-aminopentanedioic acid;1-ethyl-3-methylimidazol-3-ium?
The IUPAC name of 2-aminopentanedioic acid;1-ethyl-3-methylimidazol-3-ium (CID 175019180) is 2-aminopentanedioic acid;1-ethyl-3-methylimidazol-3-ium.
What is the SMILES notation for 2-aminopentanedioic acid;1-ethyl-3-methylimidazol-3-ium?
The canonical SMILES for 2-aminopentanedioic acid;1-ethyl-3-methylimidazol-3-ium is CCn1cc[n+](C)c1.NC(CCC(=O)O)C(=O)O.
What is the InChIKey of 2-aminopentanedioic acid;1-ethyl-3-methylimidazol-3-ium?
The InChIKey is UFAWJLREKRHGOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H11N2.C5H9NO4/c1-3-8-5-4-7(2)6-8;6-3(5(9)10)1-2-4(7)8/h4-6H,3H2,1-2H3;3H,1-2,6H2,(H,7,8)(H,9,10)/q+1;.
What are the key properties of 2-aminopentanedioic acid;1-ethyl-3-methylimidazol-3-ium?
2-aminopentanedioic acid;1-ethyl-3-methylimidazol-3-ium has a molecular weight of 258.30 g/mol, XLogP of -0.40, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-aminopentanedioic acid;1-ethyl-3-methylimidazol-3-ium is sourced from PubChem (CID 175019180), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).