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Molecule
N-(Aminocarbonyl)-3-Methoxy-O,Α-Dimethyl-L-Tyrosine
CAS: 28861-00-9 · C13H18N2O5
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 28861-00-9
- Molecular Formula
- C13H18N2O5
- Molecular Mass
- 282.30 g/mol
Identifiers
CAS Registry Number
28861-00-9
SMILES
COc1ccc(C[C@](C)(NC(=N)O)C(=O)O)cc1OC
InChI Key
ZAWWRCDFZPMIQT-ZDUSSCGKSA-N
InChI
InChI=1S/C13H18N2O5/c1-13(11(16)17,15-12(14)18)7-8-4-5-9(19-2)10(6-8)20-3/h4-6H,7H2,1-3H3,(H,16,17)(H3,14,15,18)/t13-/m0/s1
Names and Synonyms
- N-(Aminocarbonyl)-3-Methoxy-O,Α-Dimethyl-L-Tyrosine Systematic Name
- L-Tyrosine, N-(aminocarbonyl)-3-methoxy-O,α-dimethyl- Synonym
- Alanine, N-carbamoyl-3-(3,4-dimethoxyphenyl)-2-methyl-, L- Synonym
- N-(Aminocarbonyl)-3-methoxy-O,α-dimethyl-L-tyrosine Synonym
- L-4-(3,4-Dimethoxybenzyl)-4-methylhydantoic acid Synonym
- L-α-(3,4-Dimethoxybenzyl)-α-methylhydantoic acid Synonym
- L-α-Methyl-α-ureido-β-(3,4-dimethoxyphenyl)propionic acid Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 282.30 g/mol | CAS Common Chemistry |
| 282.29600000000005 g/mol | RDKit | |
| 282.296 g/mol | RDKit | |
| Canonical SMILES | O=C(O)C(NC(=O)N)(C)CC1=CC=C(OC)C(OC)=C1 | CAS Common Chemistry |
| InChI | InChI=1S/C13H18N2O5/c1-13(11(16)17,15-12(14)18)7-8-4-5-9(19-2)10(6-8)20-3/h4-6H,7H2,1-3H3,(H,16,17)(H3,14,15,18)/t13-/m0/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=ZAWWRCDFZPMIQT-ZDUSSCGKSA-N | CAS Common Chemistry |
| Name | N-(Aminocarbonyl)-3-methoxy-O,α-dimethyl-L-tyrosine | CAS Common Chemistry |
| Heavy Atom Count | 20 | RDKit |
| Hydrogen Bond Acceptors | 4 | RDKit |
| Hydrogen Bond Donors | 4 | RDKit |
| Rotatable Bonds | 6 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 111.87 Ų | RDKit |
| LogP | 1.1719699999999995 | RDKit |
| 1.172 | RDKit | |
| 1.24 | chempirical lib | |
| Molar Refractivity | 72.78200000000004 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.3846 | RDKit |
| 0.38 | chempirical lib | |
| Exact Mass | 282.121571676 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
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| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
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20
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| 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.
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MW = 282.30 g/mol. Edit any field — others recompute live.
