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Molecule
Carbobenzoxy-L-Tyrosine
CAS: 1164-16-5 · C17H17NO5
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 1164-16-5
- Molecular Formula
- C17H17NO5
- Molecular Mass
- 315.33 g/mol
Identifiers
CAS Registry Number
1164-16-5
SMILES
O=C(O)[C@H](Cc1ccc(O)cc1)N=C(O)OCc1ccccc1
InChI Key
MCRMUCXATQAAMN-HNNXBMFYSA-N
InChI
InChI=1S/C17H17NO5/c19-14-8-6-12(7-9-14)10-15(16(20)21)18-17(22)23-11-13-4-2-1-3-5-13/h1-9,15,19H,10-11H2,(H,18,22)(H,20,21)/t15-/m0/s1
Names and Synonyms
- Carbobenzoxy-L-Tyrosine Common Name
- L-Tyrosine, N-[(phenylmethoxy)carbonyl]- Synonym
- N-Carbobenzoxytyrosine Synonym
- L-(Carbobenzyloxy)tyrosine Synonym
- N-Carbobenzyloxy-L-tyrosine Synonym
- NSC 88488 Synonym
- N-CBZ-L-tyrosine Synonym
- (2S)-2-(Benzyloxycarbonylamino)-3-(4-hydroxyphenyl)propanoic acid Synonym
- (2S)-2-[[(Benzyloxy)carbonyl]amino]-3-(4-hydroxyphenyl)propanoic acid Synonym
- (2S)-3-(4-Hydroxyphenyl)-2-(phenylmethoxycarbonylamino)propanoic acid Synonym
- Tyrosine, N-carboxy-, N-benzyl ester, L- Synonym
- Tyrosine, N-carboxy-, N-benzyl ester Synonym
- N-[(Phenylmethoxy)carbonyl]-L-tyrosine Synonym
- N-Carbobenzoxy-L-tyrosine Synonym
- Carbobenzoxy-L-tyrosine Synonym
- N-(Benzyloxycarbonyl)-L-tyrosine Synonym
- Carbobenzoxytyrosine Synonym
- Benzyloxycarbonyl-L-tyrosine Synonym
- N-(Benzyloxycarbonyl)tyrosine Synonym
- (Benzyloxycarbonyl)tyrosine Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 315.33 g/mol | CAS Common Chemistry |
| 315.325 g/mol | RDKit | |
| Canonical SMILES | O=C(O)C(NC(=O)OCC=1C=CC=CC1)CC2=CC=C(O)C=C2 | CAS Common Chemistry |
| InChI | InChI=1S/C17H17NO5/c19-14-8-6-12(7-9-14)10-15(16(20)21)18-17(22)23-11-13-4-2-1-3-5-13/h1-9,15,19H,10-11H2,(H,18,22)(H,20,21)/t15-/m0/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=MCRMUCXATQAAMN-HNNXBMFYSA-N | CAS Common Chemistry |
| Melting Point | 95-96 °C | CAS Common Chemistry |
| Name | Carbobenzoxy-L-tyrosine | CAS Common Chemistry |
| Heavy Atom Count | 23 | RDKit |
| Hydrogen Bond Acceptors | 4 | RDKit |
| Hydrogen Bond Donors | 3 | RDKit |
| Rotatable Bonds | 6 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 99.35000000000001 Ų | RDKit |
| 99.35 Ų | RDKit | |
| LogP | 2.518700000000001 | RDKit |
| 2.5187 | RDKit | |
| Molar Refractivity | 84.52940000000004 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.1765 | RDKit |
| 0.18 | chempirical lib | |
| Exact Mass | 315.11067264400003 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
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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 = 315.33 g/mol. Edit any field — others recompute live.
