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O-(1,1-Dimethylethyl)-N-[(Phenylmethoxy)Carbonyl]-L-Tyrosine
CAS: 5545-54-0 | C21H25NO5
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
5545-54-0
Molecular Formula:
C21H25NO5
Molecular Mass:
371.43 g/mol
Names and Synonyms:
O-(1,1-Dimethylethyl)-N-[(Phenylmethoxy)Carbonyl]-L-Tyrosine
L-Tyrosine, O-(1,1-dimethylethyl)-N-[(phenylmethoxy)carbonyl]-
Alanine, 3-(p-tert-butoxyphenyl)-N-carboxy-, N-benzyl ester, L-
Alanine, 3-(p-tert-butoxyphenyl)-N-carboxy-, N-benzyl ester
O-(1,1-Dimethylethyl)-N-[(phenylmethoxy)carbonyl]-L-tyrosine
Nα-(Benzyloxycarbonyl)-O-tert-butyl-L-tyrosine
N-(Benzyloxycarbonyl)-O-tert-butyltyrosine
N-(Benzyloxycarbonyl)-O-tert-butyl-L-tyrosine
(S)-2-(((Benzyloxy)carbonyl)amino)-3-(4-(tert-butoxy)phenyl)propanoic acid
Identifiers:
SMILES:
CC(C)(C)Oc1ccc(C[C@H](N=C(O)OCc2ccccc2)C(=O)O)cc1
InChI:
InChI=1S/C21H25NO5/c1-21(2,3)27-17-11-9-15(10-12-17)13-18(19(23)24)22-20(25)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
76-78 °C
CAS Common Chemistry
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
Predicting NMR spectra...
10 ppm
9
8
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2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
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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 | 371.43 g/mol | CAS Common Chemistry |
| 371.43300000000005 g/mol | RDKit | |
| 371.1732729 g/mol | RDKit | |
| Canonical SMILES | O=C(OCC=1C=CC=CC1)NC(C(=O)O)CC2=CC=C(OC(C)(C)C)C=C2 | CAS Common Chemistry |
| InChI | InChI=1S/C21H25NO5/c1-21(2,3)27-17-11-9-15(10-12-17)13-18(19(23)24)22-20(25)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=YKVBQSGNGCKQSV-SFHVURJKSA-N | CAS Common Chemistry |
| Melting Point | 76-78 °C | CAS Common Chemistry |
| Name | O-(1,1-Dimethylethyl)-N-[(phenylmethoxy)carbonyl]-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 | 3.990400000000002 | RDKit |
| Molar Refractivity | 103.24560000000007 | RDKit |
