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N-(Benzyloxycarbonyl)-Dl-Phenylalanine
CAS: 3588-57-6 | C17H17NO4
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
3588-57-6
Molecular Formula:
C17H17NO4
Molecular Mass:
299.33 g/mol
Names and Synonyms:
N-(Benzyloxycarbonyl)-Dl-Phenylalanine
Phenylalanine, N-[(phenylmethoxy)carbonyl]-
Alanine, N-carboxy-3-phenyl-, N-benzyl ester, DL-
N-[(Phenylmethoxy)carbonyl]phenylalanine
Carbobenzoxy-DL-phenylalanine
N-(Benzyloxycarbonyl)-dl-phenylalanine
N-(Benzyloxycarbonyl)-DL-phenylalanine
DL-N-(Benzoxycarbonyl)phenylalanine
N-Carbobenzoxy-DL-phenylalanine
DL-(Carbobenzyloxy)phenylalanine
2-((Benzyloxycarbonyl)amino)-3-phenylpropanoic acid
NSC 333486
DL-Cbz phenylalanine
N-(Carbobenzyloxy)-DL-phenylalanine
3-Phenyl-2-(phenylmethoxycarbonylamino)propanoic acid
Identifiers:
SMILES:
O=C(O)C(Cc1ccccc1)N=C(O)OCc1ccccc1
InChI:
InChI=1S/C17H17NO4/c19-16(20)15(11-13-7-3-1-4-8-13)18-17(21)22-12-14-9-5-2-6-10-14/h1-10,15H,11-12H2,(H,18,21)(H,19,20)
Key Properties
Melting Point
102-103 °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 |
|---|
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 | 299.33 g/mol | CAS Common Chemistry |
| 299.326 g/mol | RDKit | |
| 299.115758024 g/mol | RDKit | |
| Canonical SMILES | O=C(O)C(NC(=O)OCC=1C=CC=CC1)CC=2C=CC=CC2 | CAS Common Chemistry |
| InChI | InChI=1S/C17H17NO4/c19-16(20)15(11-13-7-3-1-4-8-13)18-17(21)22-12-14-9-5-2-6-10-14/h1-10,15H,11-12H2,(H,18,21)(H,19,20) | CAS Common Chemistry |
| InChI Key | InChIKey=RRONHWAVOYADJL-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 102-103 °C | CAS Common Chemistry |
| Name | N-(Benzyloxycarbonyl)-DL-phenylalanine | CAS Common Chemistry |
| Heavy Atom Count | 22 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 6 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 79.12 Ų | RDKit |
| LogP | 2.8131000000000013 | RDKit |
| Molar Refractivity | 82.86460000000005 | RDKit |
