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2-(Acetylamino)-3-Phenyl-2-Propenoic Acid
CAS: 5469-45-4 | C11H11NO3
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
5469-45-4
Molecular Formula:
C11H11NO3
Molecular Mass:
205.21 g/mol
Names and Synonyms:
2-(Acetylamino)-3-Phenyl-2-Propenoic Acid
2-Propenoic acid, 2-(acetylamino)-3-phenyl-
Cinnamic acid, α-acetamido-
2-(Acetylamino)-3-phenyl-2-propenoic acid
2-Acetamidocinnamic acid
α-Acetylaminocinnamic acid
α-Acetamidocinnamic acid
N-Acetyldehydrophenylalanine
2-Acetylamino-3-phenylacrylic acid
NSC 25333
2-Acetylamino-3-phenylprop-2-enoic acid
2-Acetamido-3-phenylprop-2-enoic acid
Identifiers:
SMILES:
CC(O)=NC(=Cc1ccccc1)C(=O)O
InChI:
InChI=1S/C11H11NO3/c1-8(13)12-10(11(14)15)7-9-5-3-2-4-6-9/h2-7H,1H3,(H,12,13)(H,14,15)
Key Properties
Melting Point
193-194 °C
CAS Common Chemistry
Density
1.32 g/cm³
CAS Common Chemistry
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
Predicting NMR spectra...
10 ppm
9
8
7
6
5
4
3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
80
60
40
20
0 ppm
| Shift (ppm) | DEPT | Assignment |
|---|
Note: These NMR spectra are predicted computationally and may differ from experimental data. Predictions are based on chemical environment analysis.
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 205.21 g/mol | CAS Common Chemistry |
| 205.213 g/mol | RDKit | |
| 205.073893212 g/mol | RDKit | |
| Density | 1.32 g/cm³ | CAS Common Chemistry |
| 1.32 g/cm3 | CAS Common Chemistry | |
| Canonical SMILES | O=C(O)C(=CC=1C=CC=CC1)NC(=O)C | CAS Common Chemistry |
| InChI | InChI=1S/C11H11NO3/c1-8(13)12-10(11(14)15)7-9-5-3-2-4-6-9/h2-7H,1H3,(H,12,13)(H,14,15) | CAS Common Chemistry |
| InChI Key | InChIKey=XODAOBAZOQSFDS-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 193-194 °C | CAS Common Chemistry |
| Name | 2-(Acetylamino)-3-phenyl-2-propenoic acid | CAS Common Chemistry |
| Heavy Atom Count | 15 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 3 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 69.89 Ų | RDKit |
| LogP | 2.0885 | RDKit |
| Molar Refractivity | 57.79260000000002 | RDKit |
