(Z)-4-amino-6-ethoxy-2-imino-6-oxohex-3-enoic acid

C8H12N2O4 — CID 142996179

IUPAC(Z)-4-amino-6-ethoxy-2-imino-6-oxohex-3-enoic acid
SMILES[H]/N=C(/C=C(\N)CC(=O)OCC)C(=O)O
InChIInChI=1S/C8H12N2O4/c1-2-14-7(11)4-5(9)3-6(10)8(12)13/h3,10H,2,4,9H2,1H3,(H,12,13)/b5-3-,10-6-
InChIKeyMTFSAGMIKVKVEB-XYWNUQEVSA-N
MW200.19 g/mol
LogP-0.11
Rot. Bonds5

About (Z)-4-amino-6-ethoxy-2-imino-6-oxohex-3-enoic acid

(Z)-4-amino-6-ethoxy-2-imino-6-oxohex-3-enoic acid (PubChem CID 142996179) has the molecular formula C8H12N2O4 and a molecular weight of 200.19 g/mol. Its IUPAC name is (Z)-4-amino-6-ethoxy-2-imino-6-oxohex-3-enoic acid.

Molecular Properties

Compound Name(Z)-4-amino-6-ethoxy-2-imino-6-oxohex-3-enoic acid
PubChem CID142996179
Molecular FormulaC8H12N2O4
Molecular Weight200.19 g/mol
Exact Mass200.08
IUPAC Name(Z)-4-amino-6-ethoxy-2-imino-6-oxohex-3-enoic acid
SMILES[H]/N=C(/C=C(\N)CC(=O)OCC)C(=O)O
InChIInChI=1S/C8H12N2O4/c1-2-14-7(11)4-5(9)3-6(10)8(12)13/h3,10H,2,4,9H2,1H3,(H,12,13)/b5-3-,10-6-
InChIKeyMTFSAGMIKVKVEB-XYWNUQEVSA-N
XLogP-0.11
TPSA113.47 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500200.19
LogP ≤ 5-0.11
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Launch Full Analysis

Related Compounds

ethyl 4-imino-3-oxobutanoate
CID 91505562
(4R)-7-ethoxy-2-imino-4-methyl-5,7-dioxoheptanoic acid
CID 174606084
ethyl 3-ethoxy-3-iminopropanoate;propanoic acid;hydrochloride
CID 160619856
ethyl 3-iminohexanoate
CID 21426807
diethyl propanedioate;titanium
CID 174779178
diethyl propanedioate;ethane
CID 123991095
bis((E)-but-2-enedioic acid);tris(ethyl 2-[carbamimidoyl(methyl)amino]acetate)
CID 158592971
(3-ethoxy-3-oxopropanimidoyl)imino-iminoazanium
CID 162292159
azane;3-ethoxy-3-oxopropanoic acid
CID 173322885
zinc 3-ethoxy-3-oxopropanoic acid
CID 24997498
3-ethoxy-3-oxopropanoic acid chloride
CID 21107838
ethyl (Z)-4-amino-5,5,5-trifluoro-2-iminopent-3-enoate
CID 177007000

Frequently Asked Questions

What is the IUPAC name of (Z)-4-amino-6-ethoxy-2-imino-6-oxohex-3-enoic acid?
The IUPAC name of (Z)-4-amino-6-ethoxy-2-imino-6-oxohex-3-enoic acid (CID 142996179) is (Z)-4-amino-6-ethoxy-2-imino-6-oxohex-3-enoic acid.
What is the SMILES notation for (Z)-4-amino-6-ethoxy-2-imino-6-oxohex-3-enoic acid?
The canonical SMILES for (Z)-4-amino-6-ethoxy-2-imino-6-oxohex-3-enoic acid is [H]/N=C(/C=C(\N)CC(=O)OCC)C(=O)O.
What is the InChIKey of (Z)-4-amino-6-ethoxy-2-imino-6-oxohex-3-enoic acid?
The InChIKey is MTFSAGMIKVKVEB-XYWNUQEVSA-N. The full InChI is InChI=1S/C8H12N2O4/c1-2-14-7(11)4-5(9)3-6(10)8(12)13/h3,10H,2,4,9H2,1H3,(H,12,13)/b5-3-,10-6-.
What are the key properties of (Z)-4-amino-6-ethoxy-2-imino-6-oxohex-3-enoic acid?
(Z)-4-amino-6-ethoxy-2-imino-6-oxohex-3-enoic acid has a molecular weight of 200.19 g/mol, XLogP of -0.11, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-4-amino-6-ethoxy-2-imino-6-oxohex-3-enoic acid is sourced from PubChem (CID 142996179), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).