2-amino-6-ethoxy-4,6-dioxohexanoic acid

C8H13NO5 — CID 58922019

IUPAC2-amino-6-ethoxy-4,6-dioxohexanoic acid
SMILESCCOC(=O)CC(=O)CC(N)C(=O)O
InChIInChI=1S/C8H13NO5/c1-2-14-7(11)4-5(10)3-6(9)8(12)13/h6H,2-4,9H2,1H3,(H,12,13)
InChIKeyWZHZUMPALRCJGB-UHFFFAOYSA-N
MW203.19 g/mol
LogP-0.69
Rot. Bonds6

About 2-amino-6-ethoxy-4,6-dioxohexanoic acid

2-amino-6-ethoxy-4,6-dioxohexanoic acid (PubChem CID 58922019) has the molecular formula C8H13NO5 and a molecular weight of 203.19 g/mol. Its IUPAC name is 2-amino-6-ethoxy-4,6-dioxohexanoic acid.

Molecular Properties

Compound Name2-amino-6-ethoxy-4,6-dioxohexanoic acid
PubChem CID58922019
Molecular FormulaC8H13NO5
Molecular Weight203.19 g/mol
Exact Mass203.08
IUPAC Name2-amino-6-ethoxy-4,6-dioxohexanoic acid
SMILESCCOC(=O)CC(=O)CC(N)C(=O)O
InChIInChI=1S/C8H13NO5/c1-2-14-7(11)4-5(10)3-6(9)8(12)13/h6H,2-4,9H2,1H3,(H,12,13)
InChIKeyWZHZUMPALRCJGB-UHFFFAOYSA-N
XLogP-0.69
TPSA106.69 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500203.19
LogP ≤ 5-0.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

ethyl 5-methoxy-3-oxohexanoate
CID 58193892
(2S)-2-amino-4-methoxy-4-oxobutanoic acid;palladium
CID 87358992
ethyl 5-methyl-3-oxohexanoate;methane;4-methylpentan-2-one
CID 157281866
2-amino-3-[(3-ethoxy-3-oxopropyl)amino]propanoic acid
CID 103245375
ethyl 4-chloro-3-hydroxybutanoate;ethyl 4-chloro-3-oxobutanoate
CID 87378301
diethyl propanedioate;titanium
CID 174779178
diethyl propanedioate;ethane
CID 123991095
ethyl 6-methyl-3,5-dioxoheptanoate
CID 162481991
ethyl (4S)-4-amino-6-methyl-3-oxoheptanoate;hydrochloride
CID 11550442
zinc 3-ethoxy-3-oxopropanoic acid
CID 24997498
3-ethoxy-3-oxopropanoic acid chloride
CID 21107838
azane;3-ethoxy-3-oxopropanoic acid
CID 173322885

Frequently Asked Questions

What is the IUPAC name of 2-amino-6-ethoxy-4,6-dioxohexanoic acid?
The IUPAC name of 2-amino-6-ethoxy-4,6-dioxohexanoic acid (CID 58922019) is 2-amino-6-ethoxy-4,6-dioxohexanoic acid.
What is the SMILES notation for 2-amino-6-ethoxy-4,6-dioxohexanoic acid?
The canonical SMILES for 2-amino-6-ethoxy-4,6-dioxohexanoic acid is CCOC(=O)CC(=O)CC(N)C(=O)O.
What is the InChIKey of 2-amino-6-ethoxy-4,6-dioxohexanoic acid?
The InChIKey is WZHZUMPALRCJGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H13NO5/c1-2-14-7(11)4-5(10)3-6(9)8(12)13/h6H,2-4,9H2,1H3,(H,12,13).
What are the key properties of 2-amino-6-ethoxy-4,6-dioxohexanoic acid?
2-amino-6-ethoxy-4,6-dioxohexanoic acid has a molecular weight of 203.19 g/mol, XLogP of -0.69, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-6-ethoxy-4,6-dioxohexanoic acid is sourced from PubChem (CID 58922019), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).