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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
Names and Synonyms:
N-(Aminocarbonyl)-3-Methoxy-O,Α-Dimethyl-L-Tyrosine
L-Tyrosine, N-(aminocarbonyl)-3-methoxy-O,α-dimethyl-
Alanine, N-carbamoyl-3-(3,4-dimethoxyphenyl)-2-methyl-, L-
N-(Aminocarbonyl)-3-methoxy-O,α-dimethyl-L-tyrosine
L-4-(3,4-Dimethoxybenzyl)-4-methylhydantoic acid
L-α-(3,4-Dimethoxybenzyl)-α-methylhydantoic acid
L-α-Methyl-α-ureido-β-(3,4-dimethoxyphenyl)propionic acid
Identifiers:
SMILES:
COc1ccc(C[C@](C)(NC(=N)O)C(=O)O)cc1OC
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
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 |
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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 | 282.30 g/mol | CAS Common Chemistry |
| 282.29600000000005 g/mol | RDKit | |
| 282.121571676 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 |
| Molar Refractivity | 72.78200000000004 | RDKit |
