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Molecule
N-(Benzyloxycarbonyl)-D-Phenylalanine
CAS: 2448-45-5 · C17H17NO4
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 2448-45-5
- Molecular Formula
- C17H17NO4
- Molecular Mass
- 299.33 g/mol
Identifiers
CAS Registry Number
2448-45-5
SMILES
O=C(O)[C@@H](Cc1ccccc1)N=C(O)OCc1ccccc1
InChI Key
RRONHWAVOYADJL-OAHLLOKOSA-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)/t15-/m1/s1
Names and Synonyms
- N-(Benzyloxycarbonyl)-D-Phenylalanine Synonym
- D-Phenylalanine, N-[(phenylmethoxy)carbonyl]- Synonym
- N-Carbobenzoxy-D-phenylalanine Synonym
- N-(Benzyloxycarbonyl)-D-phenylalanine Synonym
- Carbobenzoxy-D-phenylalanine Synonym
- N-Benzyloxycarbonyl-(R)-phenylalanine Synonym
- D-(Carbobenzoxy)phenylalanine Synonym
- Benzyloxycarbonyl-D-phenylalanine Synonym
- Carbobenzyloxy-D-phenylalanine Synonym
- (R)-N-(Benzyloxycarbonyl)phenylalanine Synonym
- D-(Carbobenzyloxy)phenylalanine Synonym
- N-Carbobenzyloxy-D-phenylalanine Synonym
- CBZ-D-Phenylalanine Synonym
- NSC 522449 Synonym
- N-CBZ-D-phenylalanine Synonym
- (R)-2-(Benzyloxycarbonylamino)-3-phenylpropanoic acid Synonym
- N-Cbz-D-Phenylalanine Synonym
- (2R)-3-Phenyl-2-(phenylmethoxycarbonylamino)propanoic acid Synonym
- Alanine, N-carboxy-3-phenyl-, N-benzyl ester, D- Synonym
- N-[(Phenylmethoxy)carbonyl]-D-phenylalanine 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)/t15-/m1/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=RRONHWAVOYADJL-OAHLLOKOSA-N | CAS Common Chemistry |
| Melting Point | 85-88 °C @ Solvent: Water | CAS Common Chemistry |
| Name | N-(Benzyloxycarbonyl)-D-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...
10 ppm
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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 = 299.33 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C17H17NO4.
