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L-Alanyl-L-Tyrosine
CAS: 3061-88-9 | C12H16N2O4
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
3061-88-9
Molecular Formula:
C12H16N2O4
Molecular Mass:
252.27 g/mol
Names and Synonyms:
L-Alanyl-L-Tyrosine
L-Tyrosine, L-alanyl-
Tyrosine, N-L-alanyl-, L-
L-Tyrosine, N-L-alanyl-
Tyrosine, N-L-alanyl-
Tyrosine, N-alanyl-
L-Alanyl-L-tyrosine
10: PN: JP2006248976 SEQID: 10 claimed protein
73: PN: US20070066537 PAGE: 17 claimed protein
48: PN: WO2007067983 SEQID: 197 unclaimed protein
183: PN: EP2161028 PAGE: 10 claimed protein
8: PN: WO2017060857 PAGE: 86 claimed sequence
Identifiers:
SMILES:
C[C@H](N)C(O)=N[C@@H](Cc1ccc(O)cc1)C(=O)O
InChI:
InChI=1S/C12H16N2O4/c1-7(13)11(16)14-10(12(17)18)6-8-2-4-9(15)5-3-8/h2-5,7,10,15H,6,13H2,1H3,(H,14,16)(H,17,18)/t7-,10-/m0/s1
Key Properties
Melting Point
238-240 °C (decomp)
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 | 252.27 g/mol | CAS Common Chemistry |
| 252.111006992 g/mol | RDKit | |
| Canonical SMILES | O=C(O)C(NC(=O)C(N)C)CC1=CC=C(O)C=C1 | CAS Common Chemistry |
| InChI | InChI=1S/C12H16N2O4/c1-7(13)11(16)14-10(12(17)18)6-8-2-4-9(15)5-3-8/h2-5,7,10,15H,6,13H2,1H3,(H,14,16)(H,17,18)/t7-,10-/m0/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=ALZVPLKYDKJKQU-XVKPBYJWSA-N | CAS Common Chemistry |
| Melting Point | 238-240 °C (decomp) | CAS Common Chemistry |
| Name | L-Alanyl-L-tyrosine | CAS Common Chemistry |
| Heavy Atom Count | 18 | RDKit |
| Hydrogen Bond Acceptors | 4 | RDKit |
| Hydrogen Bond Donors | 4 | RDKit |
| Rotatable Bonds | 5 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 116.14 Ų | RDKit |
| LogP | 0.6916 | RDKit |
| Molar Refractivity | 66.94780000000003 | RDKit |
