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Molecule
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
Identifiers
CAS Registry Number
3588-57-6
SMILES
O=C(O)C(Cc1ccccc1)N=C(O)OCc1ccccc1
InChI Key
RRONHWAVOYADJL-UHFFFAOYSA-N
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)
Names and Synonyms
- N-(Benzyloxycarbonyl)-Dl-Phenylalanine Common Name
- NSC 333486 Synonym
- Phenylalanine, N-[(phenylmethoxy)carbonyl]- Synonym
- Alanine, N-carboxy-3-phenyl-, N-benzyl ester, DL- Synonym
- N-[(Phenylmethoxy)carbonyl]phenylalanine Synonym
- Carbobenzoxy-DL-phenylalanine Synonym
- N-(Benzyloxycarbonyl)-dl-phenylalanine Synonym
- N-(Benzyloxycarbonyl)-DL-phenylalanine Synonym
- DL-N-(Benzoxycarbonyl)phenylalanine Synonym
- N-Carbobenzoxy-DL-phenylalanine Synonym
- DL-(Carbobenzyloxy)phenylalanine Synonym
- 2-((Benzyloxycarbonyl)amino)-3-phenylpropanoic acid Synonym
- DL-Cbz phenylalanine Synonym
- N-(Carbobenzyloxy)-DL-phenylalanine Synonym
- 3-Phenyl-2-(phenylmethoxycarbonylamino)propanoic acid Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 299.33 g/mol | CAS Common Chemistry |
| 299.326 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 |
| 2.8131 | RDKit | |
| Molar Refractivity | 82.86460000000005 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.1765 | RDKit |
| 0.18 | chempirical lib | |
| Exact Mass | 299.115758024 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
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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 = 299.33 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C17H17NO4.
