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Molecule
N-[(1,1-Dimethylethoxy)Carbonyl]-N-Methyl-O-(Phenylmethyl)-L-Tyrosine
CAS: 64263-81-6 · C22H27NO5
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 64263-81-6
- Molecular Formula
- C22H27NO5
- Molecular Mass
- 385.46 g/mol
Identifiers
CAS Registry Number
64263-81-6
SMILES
CN(C(=O)OC(C)(C)C)[C@@H](Cc1ccc(OCc2ccccc2)cc1)C(=O)O
InChI Key
FSNRGORPOYPIJC-IBGZPJMESA-N
InChI
InChI=1S/C22H27NO5/c1-22(2,3)28-21(26)23(4)19(20(24)25)14-16-10-12-18(13-11-16)27-15-17-8-6-5-7-9-17/h5-13,19H,14-15H2,1-4H3,(H,24,25)/t19-/m0/s1
Names and Synonyms
- N-[(1,1-Dimethylethoxy)Carbonyl]-N-Methyl-O-(Phenylmethyl)-L-Tyrosine Systematic Name
- L-Tyrosine, N-[(1,1-dimethylethoxy)carbonyl]-N-methyl-O-(phenylmethyl)- Synonym
- N-[(1,1-Dimethylethoxy)carbonyl]-N-methyl-O-(phenylmethyl)-L-tyrosine Synonym
- Boc-MeTyr(OBn)-OH Synonym
- (2S)-2-[Methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-(4-phenylmethoxyphenyl)propanoic acid Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 385.46 g/mol | CAS Common Chemistry |
| 385.46000000000004 g/mol | RDKit | |
| Canonical SMILES | O=C(O)C(N(C(=O)OC(C)(C)C)C)CC1=CC=C(OCC=2C=CC=CC2)C=C1 | CAS Common Chemistry |
| InChI | InChI=1S/C22H27NO5/c1-22(2,3)28-21(26)23(4)19(20(24)25)14-16-10-12-18(13-11-16)27-15-17-8-6-5-7-9-17/h5-13,19H,14-15H2,1-4H3,(H,24,25)/t19-/m0/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=FSNRGORPOYPIJC-IBGZPJMESA-N | CAS Common Chemistry |
| Melting Point | 130-134 °C | CAS Common Chemistry |
| Name | N-[(1,1-Dimethylethoxy)carbonyl]-N-methyl-O-(phenylmethyl)-L-tyrosine | CAS Common Chemistry |
| Heavy Atom Count | 28 | RDKit |
| Hydrogen Bond Acceptors | 4 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 7 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 76.07000000000001 Ų | RDKit |
| 76.07 Ų | RDKit | |
| 75.84 Ų | chempirical lib | |
| LogP | 4.128200000000003 | RDKit |
| 4.1282 | RDKit | |
| 3.79 | chempirical lib | |
| Molar Refractivity | 106.34080000000007 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.3636 | RDKit |
| 0.36 | chempirical lib | |
| Exact Mass | 385.18892296399997 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
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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 = 385.46 g/mol. Edit any field — others recompute live.
