Back to Search
N-[(1,1-Dimethylethoxy)Carbonyl]-N-Methyl-O-(Phenylmethyl)-L-Tyrosine
CAS: 64263-81-6 | C22H27NO5
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
64263-81-6
Molecular Formula:
C22H27NO5
Molecular Mass:
385.46 g/mol
Names and Synonyms:
N-[(1,1-Dimethylethoxy)Carbonyl]-N-Methyl-O-(Phenylmethyl)-L-Tyrosine
L-Tyrosine, N-[(1,1-dimethylethoxy)carbonyl]-N-methyl-O-(phenylmethyl)-
N-[(1,1-Dimethylethoxy)carbonyl]-N-methyl-O-(phenylmethyl)-L-tyrosine
Boc-MeTyr(OBn)-OH
(2S)-2-[Methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-(4-phenylmethoxyphenyl)propanoic acid
Identifiers:
SMILES:
CN(C(=O)OC(C)(C)C)[C@@H](Cc1ccc(OCc2ccccc2)cc1)C(=O)O
InChI:
InChI=1S/C22H27NO5/c1-22(2,3)28-21(26)23(4)19(20(24)25)14-16-10-12-18(13-11-16)27-15-17-8-6-5-7-9-17/h5-13,19H,14-15H2,1-4H3,(H,24,25)/t19-/m0/s1
Key Properties
Melting Point
130-134 °C
CAS Common Chemistry
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 | 385.46 g/mol | CAS Common Chemistry |
| 385.46000000000004 g/mol | RDKit | |
| 385.18892296399997 g/mol | RDKit | |
| Canonical SMILES | O=C(O)C(N(C(=O)OC(C)(C)C)C)CC1=CC=C(OCC=2C=CC=CC2)C=C1 | CAS Common Chemistry |
| InChI | InChI=1S/C22H27NO5/c1-22(2,3)28-21(26)23(4)19(20(24)25)14-16-10-12-18(13-11-16)27-15-17-8-6-5-7-9-17/h5-13,19H,14-15H2,1-4H3,(H,24,25)/t19-/m0/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=FSNRGORPOYPIJC-IBGZPJMESA-N | CAS Common Chemistry |
| Melting Point | 130-134 °C | CAS Common Chemistry |
| Name | N-[(1,1-Dimethylethoxy)carbonyl]-N-methyl-O-(phenylmethyl)-L-tyrosine | CAS Common Chemistry |
| Heavy Atom Count | 28 | RDKit |
| Hydrogen Bond Acceptors | 4 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 7 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 76.07000000000001 Ų | RDKit |
| LogP | 4.128200000000003 | RDKit |
| Molar Refractivity | 106.34080000000007 | RDKit |
