bis(2-acetyloxyethyl(trimethyl)azanium);(2S)-2-aminobutanedioate

C18H37N3O8 — CID 118978162

IUPACbis(2-acetyloxyethyl(trimethyl)azanium);(2S)-2-aminobutanedioate
SMILESCC(=O)OCC[N+](C)(C)C.CC(=O)OCC[N+](C)(C)C.N[C@@H](CC(=O)[O-])C(=O)[O-]
InChIInChI=1S/2C7H16NO2.C4H7NO4/c2*1-7(9)10-6-5-8(2,3)4;5-2(4(8)9)1-3(6)7/h2*5-6H2,1-4H3;2H,1,5H2,(H,6,7)(H,8,9)/q2*+1;/p-2/t;;2-/m..0/s1
InChIKeySQMMKNOUWGAZJL-VAGRMJETSA-L
MW423.51 g/mol
LogP-3.29
Rot. Bonds9

About bis(2-acetyloxyethyl(trimethyl)azanium);(2S)-2-aminobutanedioate

bis(2-acetyloxyethyl(trimethyl)azanium);(2S)-2-aminobutanedioate (PubChem CID 118978162) has the molecular formula C18H37N3O8 and a molecular weight of 423.51 g/mol. Its IUPAC name is bis(2-acetyloxyethyl(trimethyl)azanium);(2S)-2-aminobutanedioate.

Molecular Properties

Compound Namebis(2-acetyloxyethyl(trimethyl)azanium);(2S)-2-aminobutanedioate
PubChem CID118978162
Molecular FormulaC18H37N3O8
Molecular Weight423.51 g/mol
Exact Mass423.26
IUPAC Namebis(2-acetyloxyethyl(trimethyl)azanium);(2S)-2-aminobutanedioate
SMILESCC(=O)OCC[N+](C)(C)C.CC(=O)OCC[N+](C)(C)C.N[C@@H](CC(=O)[O-])C(=O)[O-]
InChIInChI=1S/2C7H16NO2.C4H7NO4/c2*1-7(9)10-6-5-8(2,3)4;5-2(4(8)9)1-3(6)7/h2*5-6H2,1-4H3;2H,1,5H2,(H,6,7)(H,8,9)/q2*+1;/p-2/t;;2-/m..0/s1
InChIKeySQMMKNOUWGAZJL-VAGRMJETSA-L
XLogP-3.29
TPSA158.88 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.51
LogP ≤ 5-3.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

Aspartic acid, N,N'-1,6-hexanediylbis-, 1,1',4,4'-tetraethyl ester
CID 44145277
7,10-Dioxa-3,14-diazahexadecane-1,2,15,16-tetracarboxylic acid, 1,2,15,16-tetraethyl ester
CID 57350411
Aspartic acid, N,N'-1,6-hexanediylbis-, 1,1',4,4'-tetrabutyl ester
CID 44149797
1,1',4,4'-Tetrabutyl N,N'-1,6-hexanediylbis[aspartate]
CID 73557357
Aspartic acid, dibutyl ester
CID 6426957
Tetraethylammonium aspartate
CID 88169102
l-Aspartate choline
CID 129670843
Diethyl 2-[6-[(1,4-diethoxy-1,4-dioxobutan-2-yl)amino]hexylamino]butanedioate
CID 23381927
2-[(2S)-2-amino-3-carboxypropanoyl]oxyethyl-(fluoromethyl)-dimethylazanium
CID 170721427
2-[(3S)-3-amino-3-carboxypropanoyl]oxyethyl-(fluoromethyl)-dimethylazanium
CID 170721443
2-[(2S)-2-azaniumyl-3-carboxypropanoyl]oxyethyl-(fluoromethyl)-dimethylazanium
CID 178432047
2-[(3S)-3-azaniumyl-3-carboxypropanoyl]oxyethyl-(fluoromethyl)-dimethylazanium
CID 178432056

Frequently Asked Questions

What is the IUPAC name of bis(2-acetyloxyethyl(trimethyl)azanium);(2S)-2-aminobutanedioate?
The IUPAC name of bis(2-acetyloxyethyl(trimethyl)azanium);(2S)-2-aminobutanedioate (CID 118978162) is bis(2-acetyloxyethyl(trimethyl)azanium);(2S)-2-aminobutanedioate.
What is the SMILES notation for bis(2-acetyloxyethyl(trimethyl)azanium);(2S)-2-aminobutanedioate?
The canonical SMILES for bis(2-acetyloxyethyl(trimethyl)azanium);(2S)-2-aminobutanedioate is CC(=O)OCC[N+](C)(C)C.CC(=O)OCC[N+](C)(C)C.N[C@@H](CC(=O)[O-])C(=O)[O-].
What is the InChIKey of bis(2-acetyloxyethyl(trimethyl)azanium);(2S)-2-aminobutanedioate?
The InChIKey is SQMMKNOUWGAZJL-VAGRMJETSA-L. The full InChI is InChI=1S/2C7H16NO2.C4H7NO4/c2*1-7(9)10-6-5-8(2,3)4;5-2(4(8)9)1-3(6)7/h2*5-6H2,1-4H3;2H,1,5H2,(H,6,7)(H,8,9)/q2*+1;/p-2/t;;2-/m..0/s1.
What are the key properties of bis(2-acetyloxyethyl(trimethyl)azanium);(2S)-2-aminobutanedioate?
bis(2-acetyloxyethyl(trimethyl)azanium);(2S)-2-aminobutanedioate has a molecular weight of 423.51 g/mol, XLogP of -3.29, 9 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for bis(2-acetyloxyethyl(trimethyl)azanium);(2S)-2-aminobutanedioate is sourced from PubChem (CID 118978162), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).