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Molecule
N-(Benzyloxycarbonyl)-Dl-Tryptophan
CAS: 13058-16-7 · C19H18N2O4
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 13058-16-7
- Molecular Formula
- C19H18N2O4
- Molecular Mass
- 338.36 g/mol
Identifiers
CAS Registry Number
13058-16-7
SMILES
O=C(O)C(Cc1c[nH]c2ccccc12)N=C(O)OCc1ccccc1
InChI Key
AHYFYYVVAXRMKB-UHFFFAOYSA-N
InChI
InChI=1S/C19H18N2O4/c22-18(23)17(10-14-11-20-16-9-5-4-8-15(14)16)21-19(24)25-12-13-6-2-1-3-7-13/h1-9,11,17,20H,10,12H2,(H,21,24)(H,22,23)
Names and Synonyms
- N-(Benzyloxycarbonyl)-Dl-Tryptophan Common Name
- Tryptophan, N-[(phenylmethoxy)carbonyl]- Synonym
- Tryptophan, N-carboxy-, N-benzyl ester, DL- Synonym
- DL-Tryptophan, N-[(phenylmethoxy)carbonyl]- Synonym
- N-[(Phenylmethoxy)carbonyl]tryptophan Synonym
- N-(Benzyloxycarbonyl)-DL-tryptophan Synonym
- DL-(Carbobenzyloxy)tryptophan Synonym
- N-Carbobenzyloxy-DL-tryptophan Synonym
- NSC 88478 Synonym
- Cbz-DL-tryptophan Synonym
- 2-[[(Benzyloxy)carbonyl]amino]-3-(1H-indol-3-yl)propanoic acid Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 338.36 g/mol | CAS Common Chemistry |
| 338.3630000000001 g/mol | RDKit | |
| 338.363 g/mol | RDKit | |
| 339.371 g/mol | chempirical lib | |
| Canonical SMILES | O=C(OCC=1C=CC=CC1)NC(C(=O)O)CC2=CNC=3C=CC=CC32 | CAS Common Chemistry |
| InChI | InChI=1S/C19H18N2O4/c22-18(23)17(10-14-11-20-16-9-5-4-8-15(14)16)21-19(24)25-12-13-6-2-1-3-7-13/h1-9,11,17,20H,10,12H2,(H,21,24)(H,22,23) | CAS Common Chemistry |
| InChI Key | InChIKey=AHYFYYVVAXRMKB-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 167 °C | CAS Common Chemistry |
| Name | N-(Benzyloxycarbonyl)-DL-tryptophan | CAS Common Chemistry |
| Heavy Atom Count | 25 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 3 | RDKit |
| Rotatable Bonds | 6 | RDKit |
| Aromatic Ring Count | 3 | RDKit |
| Topological Polar Surface Area | 94.91 Ų | RDKit |
| 91.12 Ų | chempirical lib | |
| LogP | 3.2944000000000013 | RDKit |
| 3.2944 | RDKit | |
| Molar Refractivity | 94.72130000000001 cm³/mol | RDKit |
| Ring Count | 3 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.1579 | RDKit |
| Exact Mass | 338.126657056 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 = 338.36 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C19H18N2O4.
