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Molecule
O-(1,1-Dimethylethyl)-N-[(Phenylmethoxy)Carbonyl]-L-Tyrosine
CAS: 5545-54-0 · C21H25NO5
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 5545-54-0
- Molecular Formula
- C21H25NO5
- Molecular Mass
- 371.43 g/mol
Identifiers
CAS Registry Number
5545-54-0
SMILES
CC(C)(C)Oc1ccc(C[C@H](N=C(O)OCc2ccccc2)C(=O)O)cc1
InChI Key
YKVBQSGNGCKQSV-SFHVURJKSA-N
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
Names and Synonyms
- O-(1,1-Dimethylethyl)-N-[(Phenylmethoxy)Carbonyl]-L-Tyrosine Systematic Name
- L-Tyrosine, O-(1,1-dimethylethyl)-N-[(phenylmethoxy)carbonyl]- Synonym
- Alanine, 3-(p-tert-butoxyphenyl)-N-carboxy-, N-benzyl ester, L- Synonym
- Alanine, 3-(p-tert-butoxyphenyl)-N-carboxy-, N-benzyl ester Synonym
- O-(1,1-Dimethylethyl)-N-[(phenylmethoxy)carbonyl]-L-tyrosine Synonym
- Nα-(Benzyloxycarbonyl)-O-tert-butyl-L-tyrosine Synonym
- N-(Benzyloxycarbonyl)-O-tert-butyltyrosine Synonym
- N-(Benzyloxycarbonyl)-O-tert-butyl-L-tyrosine Synonym
- (S)-2-(((Benzyloxy)carbonyl)amino)-3-(4-(tert-butoxy)phenyl)propanoic acid Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 371.43 g/mol | CAS Common Chemistry |
| 371.43300000000005 g/mol | RDKit | |
| 371.433 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 |
| 88.35 Ų | RDKit | |
| LogP | 3.990400000000002 | RDKit |
| 3.9904 | RDKit | |
| Molar Refractivity | 103.24560000000007 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.3333 | RDKit |
| 0.33 | chempirical lib | |
| Exact Mass | 371.1732729 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
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200 ppm
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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 = 371.43 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C21H25NO5.
