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Molecule
N-Acetyl-L-Tyrosinamide
CAS: 1948-71-6 · C11H14N2O3
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 1948-71-6
- Molecular Formula
- C11H14N2O3
- Molecular Mass
- 222.24 g/mol
Identifiers
CAS Registry Number
1948-71-6
SMILES
CC(O)=N[C@@H](Cc1ccc(O)cc1)C(=N)O
InChI Key
RJNKBEQRBIJDNM-JTQLQIEISA-N
InChI
InChI=1S/C11H14N2O3/c1-7(14)13-10(11(12)16)6-8-2-4-9(15)5-3-8/h2-5,10,15H,6H2,1H3,(H2,12,16)(H,13,14)/t10-/m0/s1
Names and Synonyms
- N-Acetyl-L-Tyrosinamide Common Name
- Benzenepropanamide, α-(acetylamino)-4-hydroxy-, (αS)- Synonym
- Hydrocinnamamide, α-acetamido-p-hydroxy-, L- Synonym
- Benzenepropanamide, α-(acetylamino)-4-hydroxy-, (S)- Synonym
- (αS)-α-(Acetylamino)-4-hydroxybenzenepropanamide Synonym
- N-Acetyl-L-tyrosinamide Synonym
- N-Acetyl-L-tyrosine amide Synonym
- N-Acetyl-4-hydroxy-L-phenylalaninamide Synonym
- NAYA Synonym
- (2S)-2-Acetamido-3-(4-hydroxyphenyl)propanamide Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 222.24 g/mol | CAS Common Chemistry |
| 222.244 g/mol | RDKit | |
| Density | 1.19 g/cm³ | CAS Common Chemistry |
| 1.19 g/cm3 | CAS Common Chemistry | |
| Canonical SMILES | O=C(N)C(NC(=O)C)CC1=CC=C(O)C=C1 | CAS Common Chemistry |
| InChI | InChI=1S/C11H14N2O3/c1-7(14)13-10(11(12)16)6-8-2-4-9(15)5-3-8/h2-5,10,15H,6H2,1H3,(H2,12,16)(H,13,14)/t10-/m0/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=RJNKBEQRBIJDNM-JTQLQIEISA-N | CAS Common Chemistry |
| Melting Point | 224 °C | CAS Common Chemistry |
| Name | N-Acetyl-L-tyrosinamide | CAS Common Chemistry |
| Heavy Atom Count | 16 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 4 | RDKit |
| Rotatable Bonds | 4 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 96.90000000000002 Ų | RDKit |
| 96.9 Ų | RDKit | |
| LogP | 1.81497 | RDKit |
| 1.815 | RDKit | |
| Molar Refractivity | 61.69210000000002 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.2727 | RDKit |
| 0.27 | chempirical lib | |
| Exact Mass | 222.100442308 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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| Shift (ppm) | Multiplicity | Integration | Assignment |
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200 ppm
180
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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 = 222.24 g/mol; density = 1.190 g/mL. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C11H14N2O3.
