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Molecule
L-Tyrosine, 3-Hydroxy-Α-Methyl-, Hydrate (2:3)
CAS: 41372-08-1 · C10H15NO5
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 41372-08-1
- Molecular Formula
- C10H15NO5
- Molecular Mass
- 229.23 g/mol
Identifiers
CAS Registry Number
41372-08-1
SMILES
C[C@](N)(Cc1ccc(O)c(O)c1)C(=O)O.O
InChI Key
XDJUBZFLFDODNF-PPHPATTJSA-N
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
Names and Synonyms
- L-Tyrosine, 3-Hydroxy-Α-Methyl-, Hydrate (2:3) Systematic Name
- L-Tyrosine, 3-hydroxy-α-methyl-, hydrate (2:3) Synonym
- (-)-3-(3,4-Dihydroxyphenyl)-2-methyl-L-alanine sesquihydrate Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 229.23 g/mol | CAS Common Chemistry |
| 229.23199999999997 g/mol | RDKit | |
| 229.232 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 |
| 135.28 Ų | RDKit | |
| LogP | -0.3823999999999998 | RDKit |
| -0.3824 | RDKit | |
| Molar Refractivity | 57.31760000000002 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.3 | RDKit |
| Exact Mass | 229.09502258 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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5
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3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
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140
120
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20
0 ppm
| Shift (ppm) | DEPT | Assignment |
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Note: These NMR spectra are predicted computationally and may differ from experimental data. Predictions are based on chemical environment analysis.
External Resources
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MW = 229.23 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C10H15NO5.
