(2S)-2-aminobutanedioic acid;bis(1-ethyl-3-methylimidazol-3-ium)

C16H29N5O4+2 — CID 175029710

IUPAC(2S)-2-aminobutanedioic acid;bis(1-ethyl-3-methylimidazol-3-ium)
SMILESCCn1cc[n+](C)c1.CCn1cc[n+](C)c1.N[C@@H](CC(=O)O)C(=O)O
InChIInChI=1S/2C6H11N2.C4H7NO4/c2*1-3-8-5-4-7(2)6-8;5-2(4(8)9)1-3(6)7/h2*4-6H,3H2,1-2H3;2H,1,5H2,(H,6,7)(H,8,9)/q2*+1;/t;;2-/m..0/s1
InChIKeyRZNZPDIFIFVGPM-VAGRMJETSA-N
MW355.44 g/mol
LogP-0.46
Rot. Bonds5

About (2S)-2-aminobutanedioic acid;bis(1-ethyl-3-methylimidazol-3-ium)

(2S)-2-aminobutanedioic acid;bis(1-ethyl-3-methylimidazol-3-ium) (PubChem CID 175029710) has the molecular formula C16H29N5O4+2 and a molecular weight of 355.44 g/mol. Its IUPAC name is (2S)-2-aminobutanedioic acid;bis(1-ethyl-3-methylimidazol-3-ium).

Molecular Properties

Compound Name(2S)-2-aminobutanedioic acid;bis(1-ethyl-3-methylimidazol-3-ium)
PubChem CID175029710
Molecular FormulaC16H29N5O4+2
Molecular Weight355.44 g/mol
Exact Mass355.22
IUPAC Name(2S)-2-aminobutanedioic acid;bis(1-ethyl-3-methylimidazol-3-ium)
SMILESCCn1cc[n+](C)c1.CCn1cc[n+](C)c1.N[C@@H](CC(=O)O)C(=O)O
InChIInChI=1S/2C6H11N2.C4H7NO4/c2*1-3-8-5-4-7(2)6-8;5-2(4(8)9)1-3(6)7/h2*4-6H,3H2,1-2H3;2H,1,5H2,(H,6,7)(H,8,9)/q2*+1;/t;;2-/m..0/s1
InChIKeyRZNZPDIFIFVGPM-VAGRMJETSA-N
XLogP-0.46
TPSA118.24 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.44
LogP ≤ 5-0.46
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-aminopentanedioic acid;1-ethyl-3-methylimidazol-3-ium
CID 175019180
(2S)-2-aminopropanoic acid;1-ethyl-3-methylimidazol-3-ium
CID 87299363
2-aminobutanedioic acid;1-(3-methylimidazol-3-ium-1-yl)propan-1-amine
CID 175140991
1-ethyl-3-methylimidazol-3-ium;trihydroxy(methyl)phosphanium
CID 157370817
CID 87529717
CID 87529717
1-ethyl-3-methylimidazol-3-ium;sulfuric acid;sulfur monoxide
CID 160555581
1-ethyl-3-methylimidazol-3-ium;pentanedioic acid;acetate
CID 175511750
2-aminobutanedioic acid;selane
CID 174828111
1-ethyl-3-methylimidazol-3-ium;hydrogen sulfate;sulfur monoxide
CID 160555580
bis(1-ethyl-3-methylimidazol-3-ium);hydrogen sulfate
CID 140689425
1-ethyl-3-methylimidazol-3-ium;fluorophosphonic acid
CID 173195338
bis(1-ethyl-3-methylimidazol-3-ium);sulfate
CID 87371593

Frequently Asked Questions

What is the IUPAC name of (2S)-2-aminobutanedioic acid;bis(1-ethyl-3-methylimidazol-3-ium)?
The IUPAC name of (2S)-2-aminobutanedioic acid;bis(1-ethyl-3-methylimidazol-3-ium) (CID 175029710) is (2S)-2-aminobutanedioic acid;bis(1-ethyl-3-methylimidazol-3-ium).
What is the SMILES notation for (2S)-2-aminobutanedioic acid;bis(1-ethyl-3-methylimidazol-3-ium)?
The canonical SMILES for (2S)-2-aminobutanedioic acid;bis(1-ethyl-3-methylimidazol-3-ium) is CCn1cc[n+](C)c1.CCn1cc[n+](C)c1.N[C@@H](CC(=O)O)C(=O)O.
What is the InChIKey of (2S)-2-aminobutanedioic acid;bis(1-ethyl-3-methylimidazol-3-ium)?
The InChIKey is RZNZPDIFIFVGPM-VAGRMJETSA-N. The full InChI is InChI=1S/2C6H11N2.C4H7NO4/c2*1-3-8-5-4-7(2)6-8;5-2(4(8)9)1-3(6)7/h2*4-6H,3H2,1-2H3;2H,1,5H2,(H,6,7)(H,8,9)/q2*+1;/t;;2-/m..0/s1.
What are the key properties of (2S)-2-aminobutanedioic acid;bis(1-ethyl-3-methylimidazol-3-ium)?
(2S)-2-aminobutanedioic acid;bis(1-ethyl-3-methylimidazol-3-ium) has a molecular weight of 355.44 g/mol, XLogP of -0.46, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-aminobutanedioic acid;bis(1-ethyl-3-methylimidazol-3-ium) is sourced from PubChem (CID 175029710), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).