(E)-3-amino-2-ethoxy-4-oxo-4-phenylbut-2-enoic acid

C12H13NO4 — CID 87956498

IUPAC(E)-3-amino-2-ethoxy-4-oxo-4-phenylbut-2-enoic acid
SMILESCCO/C(C(=O)O)=C(/N)C(=O)c1ccccc1
InChIInChI=1S/C12H13NO4/c1-2-17-11(12(15)16)9(13)10(14)8-6-4-3-5-7-8/h3-7H,2,13H2,1H3,(H,15,16)/b11-9+
InChIKeyFDQCKEKRZLOUGL-PKNBQFBNSA-N
MW235.24 g/mol
LogP1.16
Rot. Bonds5

About (E)-3-amino-2-ethoxy-4-oxo-4-phenylbut-2-enoic acid

(E)-3-amino-2-ethoxy-4-oxo-4-phenylbut-2-enoic acid (PubChem CID 87956498) has the molecular formula C12H13NO4 and a molecular weight of 235.24 g/mol. Its IUPAC name is (E)-3-amino-2-ethoxy-4-oxo-4-phenylbut-2-enoic acid.

Molecular Properties

Compound Name(E)-3-amino-2-ethoxy-4-oxo-4-phenylbut-2-enoic acid
PubChem CID87956498
Molecular FormulaC12H13NO4
Molecular Weight235.24 g/mol
Exact Mass235.08
IUPAC Name(E)-3-amino-2-ethoxy-4-oxo-4-phenylbut-2-enoic acid
SMILESCCO/C(C(=O)O)=C(/N)C(=O)c1ccccc1
InChIInChI=1S/C12H13NO4/c1-2-17-11(12(15)16)9(13)10(14)8-6-4-3-5-7-8/h3-7H,2,13H2,1H3,(H,15,16)/b11-9+
InChIKeyFDQCKEKRZLOUGL-PKNBQFBNSA-N
XLogP1.16
TPSA89.62 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.24
LogP ≤ 51.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (E)-3-amino-2-ethoxy-4-oxo-4-phenylbut-2-enoic acid?
The IUPAC name of (E)-3-amino-2-ethoxy-4-oxo-4-phenylbut-2-enoic acid (CID 87956498) is (E)-3-amino-2-ethoxy-4-oxo-4-phenylbut-2-enoic acid.
What is the SMILES notation for (E)-3-amino-2-ethoxy-4-oxo-4-phenylbut-2-enoic acid?
The canonical SMILES for (E)-3-amino-2-ethoxy-4-oxo-4-phenylbut-2-enoic acid is CCO/C(C(=O)O)=C(/N)C(=O)c1ccccc1.
What is the InChIKey of (E)-3-amino-2-ethoxy-4-oxo-4-phenylbut-2-enoic acid?
The InChIKey is FDQCKEKRZLOUGL-PKNBQFBNSA-N. The full InChI is InChI=1S/C12H13NO4/c1-2-17-11(12(15)16)9(13)10(14)8-6-4-3-5-7-8/h3-7H,2,13H2,1H3,(H,15,16)/b11-9+.
What are the key properties of (E)-3-amino-2-ethoxy-4-oxo-4-phenylbut-2-enoic acid?
(E)-3-amino-2-ethoxy-4-oxo-4-phenylbut-2-enoic acid has a molecular weight of 235.24 g/mol, XLogP of 1.16, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-amino-2-ethoxy-4-oxo-4-phenylbut-2-enoic acid is sourced from PubChem (CID 87956498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).