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N-[(1,1-Dimethylethoxy)Carbonyl]-O-(Phenylmethyl)-L-Tyrosine
CAS: 2130-96-3 | C21H25NO5
2D Structure
3D Structure
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Basic Information
CAS Registry Number:
2130-96-3
Molecular Formula:
C21H25NO5
Molecular Mass:
371.43 g/mol
Names and Synonyms:
N-[(1,1-Dimethylethoxy)Carbonyl]-O-(Phenylmethyl)-L-Tyrosine
L-Tyrosine, N-[(1,1-dimethylethoxy)carbonyl]-O-(phenylmethyl)-
Alanine, 3-[p-(benzyloxy)phenyl]-N-carboxy-, N-tert-butyl ester, L-
Alanine, 3-[p-(benzyloxy)phenyl]-N-carboxy-, N-tert-butyl ester
L-Alanine, 3-[p-(benzyloxy)phenyl]-N-carboxy-, N-tert-butyl ester
N-[(1,1-Dimethylethoxy)carbonyl]-O-(phenylmethyl)-L-tyrosine
N-(tert-Butyloxycarbonyl)-O-benzyl-L-tyrosine
O-Benzyl-N-tert-butoxycarbonyl-L-tyrosine
N-(tert-Butoxycarbonyl)-O-benzyl-L-tyrosine
(tert-Butoxycarbonyl)-O-benzyltyrosine
N-(tert-Butoxycarbonyl)-O4-benzyl-L-tyrosine
N-(tert-Butoxycarbonyl)-O-benzyltyrosine
NSC 164044
(2S)-3-[4-(Benzyloxy)phenyl]-2-[(tert-butoxycarbonyl)amino]propanoic acid
(S)-3-(4-Benzyloxyphenyl)-2-(tert-butoxycarbonylamino)propionic acid
(2S)-2-[(2-Methylpropan-2-yl)oxycarbonylamino]-3-(4-phenylmethoxyphenyl)propanoic acid
(S)-3-(4-(Benzyloxy)phenyl)-2-((tert-butoxycarbonyl)amino)propanoic acid
(2S)-3-(4-Benzyloxyphenyl)-2-(tert-butoxycarbonylamino)propanoic acid
Identifiers:
SMILES:
CC(C)(C)OC(O)=N[C@@H](Cc1ccc(OCc2ccccc2)cc1)C(=O)O
InChI:
InChI=1S/C21H25NO5/c1-21(2,3)27-20(25)22-18(19(23)24)13-15-9-11-17(12-10-15)26-14-16-7-5-4-6-8-16/h4-12,18H,13-14H2,1-3H3,(H,22,25)(H,23,24)/t18-/m0/s1
Key Properties
Melting Point
108-109 °C @ Solvent: Ligroine
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 | 371.43 g/mol | CAS Common Chemistry |
| 371.43300000000005 g/mol | RDKit | |
| 371.1732729 g/mol | RDKit | |
| Canonical SMILES | O=C(OC(C)(C)C)NC(C(=O)O)CC1=CC=C(OCC=2C=CC=CC2)C=C1 | CAS Common Chemistry |
| InChI | InChI=1S/C21H25NO5/c1-21(2,3)27-20(25)22-18(19(23)24)13-15-9-11-17(12-10-15)26-14-16-7-5-4-6-8-16/h4-12,18H,13-14H2,1-3H3,(H,22,25)(H,23,24)/t18-/m0/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=ZAVSPTOJKOFMTA-SFHVURJKSA-N | CAS Common Chemistry |
| Melting Point | 108-109 °C @ Solvent: Ligroine | CAS Common Chemistry |
| Name | N-[(1,1-Dimethylethoxy)carbonyl]-O-(phenylmethyl)-L-tyrosine | CAS Common Chemistry |
| Heavy Atom Count | 27 | RDKit |
| Hydrogen Bond Acceptors | 4 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 7 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 88.35000000000001 Ų | RDKit |
| LogP | 3.990400000000003 | RDKit |
| Molar Refractivity | 103.24560000000008 | RDKit |
