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Molecule
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
Identifiers
CAS Registry Number
2130-96-3
SMILES
CC(C)(C)OC(O)=N[C@@H](Cc1ccc(OCc2ccccc2)cc1)C(=O)O
InChI Key
ZAVSPTOJKOFMTA-SFHVURJKSA-N
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
Names and Synonyms
- N-[(1,1-Dimethylethoxy)Carbonyl]-O-(Phenylmethyl)-L-Tyrosine Synonym
- L-Tyrosine, N-[(1,1-dimethylethoxy)carbonyl]-O-(phenylmethyl)- Synonym
- Alanine, 3-[p-(benzyloxy)phenyl]-N-carboxy-, N-tert-butyl ester, L- Synonym
- Alanine, 3-[p-(benzyloxy)phenyl]-N-carboxy-, N-tert-butyl ester Synonym
- L-Alanine, 3-[p-(benzyloxy)phenyl]-N-carboxy-, N-tert-butyl ester Synonym
- N-[(1,1-Dimethylethoxy)carbonyl]-O-(phenylmethyl)-L-tyrosine Synonym
- N-(tert-Butyloxycarbonyl)-O-benzyl-L-tyrosine Synonym
- O-Benzyl-N-tert-butoxycarbonyl-L-tyrosine Synonym
- N-(tert-Butoxycarbonyl)-O-benzyl-L-tyrosine Synonym
- (tert-Butoxycarbonyl)-O-benzyltyrosine Synonym
- N-(tert-Butoxycarbonyl)-O4-benzyl-L-tyrosine Synonym
- N-(tert-Butoxycarbonyl)-O-benzyltyrosine Synonym
- NSC 164044 Synonym
- (2S)-3-[4-(Benzyloxy)phenyl]-2-[(tert-butoxycarbonyl)amino]propanoic acid Synonym
- (S)-3-(4-Benzyloxyphenyl)-2-(tert-butoxycarbonylamino)propionic acid Synonym
- (2S)-2-[(2-Methylpropan-2-yl)oxycarbonylamino]-3-(4-phenylmethoxyphenyl)propanoic acid Synonym
- (S)-3-(4-(Benzyloxy)phenyl)-2-((tert-butoxycarbonyl)amino)propanoic acid Synonym
- (2S)-3-(4-Benzyloxyphenyl)-2-(tert-butoxycarbonylamino)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(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 |
| 88.35 Ų | RDKit | |
| LogP | 3.990400000000003 | RDKit |
| 3.9904 | RDKit | |
| Molar Refractivity | 103.24560000000008 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.
