Back to Search
Alanylphenylalanine
CAS: 1999-45-7 | C12H16N2O3
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
1999-45-7
Molecular Formula:
C12H16N2O3
Molecular Mass:
236.27 g/mol
Names and Synonyms:
Alanylphenylalanine
Phenylalanine, alanyl-
Alanine, N-DL-alanyl-3-phenyl-, DL-
Alanine, N-DL-alanyl-3-phenyl-
DL-Phenylalanine, N-DL-alanyl-
Alanylphenylalanine
DL-Alanyl-DL-phenylalanine
DL-Ala-DL-Phe
NSC 118375
2-(2-Aminopropanamido)-3-phenylpropanoic acid
Identifiers:
SMILES:
CC(N)C(O)=NC(Cc1ccccc1)C(=O)O
InChI:
InChI=1S/C12H16N2O3/c1-8(13)11(15)14-10(12(16)17)7-9-5-3-2-4-6-9/h2-6,8,10H,7,13H2,1H3,(H,14,15)(H,16,17)
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 | 236.27 g/mol | CAS Common Chemistry |
| 236.27100000000002 g/mol | RDKit | |
| 236.116092372 g/mol | RDKit | |
| Canonical SMILES | O=C(O)C(NC(=O)C(N)C)CC=1C=CC=CC1 | CAS Common Chemistry |
| InChI | InChI=1S/C12H16N2O3/c1-8(13)11(15)14-10(12(16)17)7-9-5-3-2-4-6-9/h2-6,8,10H,7,13H2,1H3,(H,14,15)(H,16,17) | CAS Common Chemistry |
| InChI Key | InChIKey=OMNVYXHOSHNURL-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | Alanylphenylalanine | CAS Common Chemistry |
| Heavy Atom Count | 17 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 3 | RDKit |
| Rotatable Bonds | 5 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 95.91000000000001 Ų | RDKit |
| LogP | 0.9859999999999998 | RDKit |
| Molar Refractivity | 65.28300000000003 | RDKit |
