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Molecule
N-[(Phenylmethoxy)Carbonyl]-L-Tyrosine Methyl Ester
CAS: 13512-31-7 · C18H19NO5
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 13512-31-7
- Molecular Formula
- C18H19NO5
- Molecular Mass
- 329.35 g/mol
Identifiers
CAS Registry Number
13512-31-7
SMILES
COC(=O)[C@H](Cc1ccc(O)cc1)N=C(O)OCc1ccccc1
InChI Key
SLLMDHBKALJDBW-INIZCTEOSA-N
InChI
InChI=1S/C18H19NO5/c1-23-17(21)16(11-13-7-9-15(20)10-8-13)19-18(22)24-12-14-5-3-2-4-6-14/h2-10,16,20H,11-12H2,1H3,(H,19,22)/t16-/m0/s1
Names and Synonyms
- N-[(Phenylmethoxy)Carbonyl]-L-Tyrosine Methyl Ester Synonym
- L-Tyrosine, N-[(phenylmethoxy)carbonyl]-, methyl ester Synonym
- Tyrosine, N-carboxy-, N-benzyl methyl ester, L- Synonym
- N-[(Phenylmethoxy)carbonyl]-L-tyrosine methyl ester Synonym
- N-(Benzyloxycarbonyl)-L-tyrosine methyl ester Synonym
- N-Carbobenzoxy-L-tyrosine methyl ester Synonym
- N-(Benzyloxycarbonyl)tyrosine methyl ester Synonym
- N-Cbz-L-tyrosine methyl ester Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 329.35 g/mol | CAS Common Chemistry |
| 329.35200000000003 g/mol | RDKit | |
| 329.352 g/mol | RDKit | |
| Canonical SMILES | O=C(OCC=1C=CC=CC1)NC(C(=O)OC)CC2=CC=C(O)C=C2 | CAS Common Chemistry |
| InChI | InChI=1S/C18H19NO5/c1-23-17(21)16(11-13-7-9-15(20)10-8-13)19-18(22)24-12-14-5-3-2-4-6-14/h2-10,16,20H,11-12H2,1H3,(H,19,22)/t16-/m0/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=SLLMDHBKALJDBW-INIZCTEOSA-N | CAS Common Chemistry |
| Melting Point | 92-93 °C | CAS Common Chemistry |
| Name | N-[(Phenylmethoxy)carbonyl]-L-tyrosine methyl ester | CAS Common Chemistry |
| Heavy Atom Count | 24 | RDKit |
| Hydrogen Bond Acceptors | 5 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 6 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 88.35000000000001 Ų | RDKit |
| 88.35 Ų | RDKit | |
| LogP | 2.607100000000001 | RDKit |
| 2.6071 | RDKit | |
| Molar Refractivity | 88.90960000000003 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.2222 | RDKit |
| 0.22 | chempirical lib | |
| Exact Mass | 329.12632270800003 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
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| Shift (ppm) | Multiplicity | Integration | Assignment |
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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 = 329.35 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C18H19NO5.
