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N-[(Phenylmethoxy)Carbonyl]-L-Tyrosine Methyl Ester
CAS: 13512-31-7 | C18H19NO5
2D Structure
3D Structure
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Basic Information
CAS Registry Number:
13512-31-7
Molecular Formula:
C18H19NO5
Molecular Mass:
329.35 g/mol
Names and Synonyms:
N-[(Phenylmethoxy)Carbonyl]-L-Tyrosine Methyl Ester
L-Tyrosine, N-[(phenylmethoxy)carbonyl]-, methyl ester
Tyrosine, N-carboxy-, N-benzyl methyl ester, L-
N-[(Phenylmethoxy)carbonyl]-L-tyrosine methyl ester
N-(Benzyloxycarbonyl)-L-tyrosine methyl ester
N-Carbobenzoxy-L-tyrosine methyl ester
N-(Benzyloxycarbonyl)tyrosine methyl ester
N-Cbz-L-tyrosine methyl ester
Identifiers:
SMILES:
COC(=O)[C@H](Cc1ccc(O)cc1)N=C(O)OCc1ccccc1
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
Key Properties
Melting Point
92-93 °C
CAS Common Chemistry
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
Predicting NMR spectra...
10 ppm
9
8
7
6
5
4
3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
80
60
40
20
0 ppm
| 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.
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 329.35 g/mol | CAS Common Chemistry |
| 329.35200000000003 g/mol | RDKit | |
| 329.12632270800003 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 |
| LogP | 2.607100000000001 | RDKit |
| Molar Refractivity | 88.90960000000003 | RDKit |
