Back to Search
L-Tyrosine, 3-Hydroxy-Α-Methyl-, Hydrate (2:3)
CAS: 41372-08-1 | C10H15NO5
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
41372-08-1
Molecular Formula:
C10H15NO5
Molecular Mass:
229.23 g/mol
Names and Synonyms:
L-Tyrosine, 3-Hydroxy-Α-Methyl-, Hydrate (2:3)
L-Tyrosine, 3-hydroxy-α-methyl-, hydrate (2:3)
(-)-3-(3,4-Dihydroxyphenyl)-2-methyl-L-alanine sesquihydrate
Identifiers:
SMILES:
C[C@](N)(Cc1ccc(O)c(O)c1)C(=O)O.O
InChI:
InChI=1S/C10H13NO4.H2O/c1-10(11,9(14)15)5-6-2-3-7(12)8(13)4-6;/h2-4,12-13H,5,11H2,1H3,(H,14,15);1H2/t10-;/m0./s1
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 | 229.23 g/mol | CAS Common Chemistry |
| 229.23199999999997 g/mol | RDKit | |
| 229.09502258 g/mol | RDKit | |
| Canonical SMILES | O=C(O)C(N)(C)CC1=CC=C(O)C(O)=C1.O | CAS Common Chemistry |
| InChI | InChI=1S/C10H13NO4.H2O/c1-10(11,9(14)15)5-6-2-3-7(12)8(13)4-6;/h2-4,12-13H,5,11H2,1H3,(H,14,15);1H2/t10-;/m0./s1 | CAS Common Chemistry |
| InChI Key | InChIKey=XDJUBZFLFDODNF-PPHPATTJSA-N | CAS Common Chemistry |
| Name | L-Tyrosine, 3-hydroxy-α-methyl-, hydrate (2:3) | CAS Common Chemistry |
| Heavy Atom Count | 16 | RDKit |
| Hydrogen Bond Acceptors | 4 | RDKit |
| Hydrogen Bond Donors | 4 | RDKit |
| Rotatable Bonds | 3 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 135.28000000000003 Ų | RDKit |
| LogP | -0.3823999999999998 | RDKit |
| Molar Refractivity | 57.31760000000002 | RDKit |
