diethyl 2-aminobutanedioate;hydrochloride

C8H16ClNO4 — CID 18410295

IUPACdiethyl 2-aminobutanedioate;hydrochloride
SMILESCCOC(=O)CC(N)C(=O)OCC.Cl
InChIInChI=1S/C8H15NO4.ClH/c1-3-12-7(10)5-6(9)8(11)13-4-2;/h6H,3-5,9H2,1-2H3;1H
InChIKeyAJOXZAAREAYBQR-UHFFFAOYSA-N
MW225.67 g/mol
LogP0.25
Rot. Bonds5

About diethyl 2-aminobutanedioate;hydrochloride

diethyl 2-aminobutanedioate;hydrochloride (PubChem CID 18410295) has the molecular formula C8H16ClNO4 and a molecular weight of 225.67 g/mol. Its IUPAC name is diethyl 2-aminobutanedioate;hydrochloride.

Molecular Properties

Compound Namediethyl 2-aminobutanedioate;hydrochloride
PubChem CID18410295
Molecular FormulaC8H16ClNO4
Molecular Weight225.67 g/mol
Exact Mass225.08
IUPAC Namediethyl 2-aminobutanedioate;hydrochloride
SMILESCCOC(=O)CC(N)C(=O)OCC.Cl
InChIInChI=1S/C8H15NO4.ClH/c1-3-12-7(10)5-6(9)8(11)13-4-2;/h6H,3-5,9H2,1-2H3;1H
InChIKeyAJOXZAAREAYBQR-UHFFFAOYSA-N
XLogP0.25
TPSA78.62 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.67
LogP ≤ 50.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(2S)-4-acetoxy-2-ammoniobutanoate
CID 25244888
1,4-Dimethyl L-aspartate
CID 111207
Aspartic acid diethyl ester
CID 166845
3-Amino-4-ethoxy-4-oxobutanoic acid
CID 274180
Aspartic acid, 1,4-diethyl ester
CID 423728
4-(Acetyloxy)-2-azaniumylbutanoate
CID 74413607
L-Aspartic acid, 1,4-dimethyl ester, hydrochloride (1:1)
CID 2734892
L-Aspartic acid, bis(1,1-dimethylethyl) ester, hydrochloride
CID 13768146
O-succinyl-L-homoserinate(1-)
CID 46878420
4-Ethyl hydrogen L-aspartate
CID 10953820
Dimethyl L-aspartate hydrochloride
CID 3084560
1,4-dimethyl (2R)-2-aminobutanedioate hydrochloride
CID 51051594

Frequently Asked Questions

What is the IUPAC name of diethyl 2-aminobutanedioate;hydrochloride?
The IUPAC name of diethyl 2-aminobutanedioate;hydrochloride (CID 18410295) is diethyl 2-aminobutanedioate;hydrochloride.
What is the SMILES notation for diethyl 2-aminobutanedioate;hydrochloride?
The canonical SMILES for diethyl 2-aminobutanedioate;hydrochloride is CCOC(=O)CC(N)C(=O)OCC.Cl.
What is the InChIKey of diethyl 2-aminobutanedioate;hydrochloride?
The InChIKey is AJOXZAAREAYBQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H15NO4.ClH/c1-3-12-7(10)5-6(9)8(11)13-4-2;/h6H,3-5,9H2,1-2H3;1H.
What are the key properties of diethyl 2-aminobutanedioate;hydrochloride?
diethyl 2-aminobutanedioate;hydrochloride has a molecular weight of 225.67 g/mol, XLogP of 0.25, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 2-aminobutanedioate;hydrochloride is sourced from PubChem (CID 18410295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).