[(3-acetamido-3-phenylprop-2-enoyl)amino] acetate

C13H14N2O4 — CID 57239356

IUPAC[(3-acetamido-3-phenylprop-2-enoyl)amino] acetate
SMILESCC(=O)NC(=CC(=O)NOC(C)=O)c1ccccc1
InChIInChI=1S/C13H14N2O4/c1-9(16)14-12(11-6-4-3-5-7-11)8-13(18)15-19-10(2)17/h3-8H,1-2H3,(H,14,16)(H,15,18)
InChIKeyCJYAGZWMFHDIKR-UHFFFAOYSA-N
MW262.27 g/mol
LogP0.76
Rot. Bonds3

About [(3-acetamido-3-phenylprop-2-enoyl)amino] acetate

[(3-acetamido-3-phenylprop-2-enoyl)amino] acetate (PubChem CID 57239356) has the molecular formula C13H14N2O4 and a molecular weight of 262.27 g/mol. Its IUPAC name is [(3-acetamido-3-phenylprop-2-enoyl)amino] acetate.

Molecular Properties

Compound Name[(3-acetamido-3-phenylprop-2-enoyl)amino] acetate
PubChem CID57239356
Molecular FormulaC13H14N2O4
Molecular Weight262.27 g/mol
Exact Mass262.10
IUPAC Name[(3-acetamido-3-phenylprop-2-enoyl)amino] acetate
SMILESCC(=O)NC(=CC(=O)NOC(C)=O)c1ccccc1
InChIInChI=1S/C13H14N2O4/c1-9(16)14-12(11-6-4-3-5-7-11)8-13(18)15-19-10(2)17/h3-8H,1-2H3,(H,14,16)(H,15,18)
InChIKeyCJYAGZWMFHDIKR-UHFFFAOYSA-N
XLogP0.76
TPSA84.50 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.27
LogP ≤ 50.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(3-acetamido-3-phenylprop-2-enoyl)amino] acetate?
The IUPAC name of [(3-acetamido-3-phenylprop-2-enoyl)amino] acetate (CID 57239356) is [(3-acetamido-3-phenylprop-2-enoyl)amino] acetate.
What is the SMILES notation for [(3-acetamido-3-phenylprop-2-enoyl)amino] acetate?
The canonical SMILES for [(3-acetamido-3-phenylprop-2-enoyl)amino] acetate is CC(=O)NC(=CC(=O)NOC(C)=O)c1ccccc1.
What is the InChIKey of [(3-acetamido-3-phenylprop-2-enoyl)amino] acetate?
The InChIKey is CJYAGZWMFHDIKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14N2O4/c1-9(16)14-12(11-6-4-3-5-7-11)8-13(18)15-19-10(2)17/h3-8H,1-2H3,(H,14,16)(H,15,18).
What are the key properties of [(3-acetamido-3-phenylprop-2-enoyl)amino] acetate?
[(3-acetamido-3-phenylprop-2-enoyl)amino] acetate has a molecular weight of 262.27 g/mol, XLogP of 0.76, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(3-acetamido-3-phenylprop-2-enoyl)amino] acetate is sourced from PubChem (CID 57239356), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).