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Molecule
L-Tryptophan, Phenylmethyl Ester, Hydrochloride (1:1)
CAS: 35858-81-2 · C18H19ClN2O2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 35858-81-2
- Molecular Formula
- C18H19ClN2O2
- Molecular Mass
- 330.81 g/mol
Identifiers
CAS Registry Number
35858-81-2
SMILES
Cl.N[C@@H](Cc1c[nH]c2ccccc12)C(=O)OCc1ccccc1
InChI Key
DOKDMGOWZOTZRA-NTISSMGPSA-N
InChI
InChI=1S/C18H18N2O2.ClH/c19-16(18(21)22-12-13-6-2-1-3-7-13)10-14-11-20-17-9-5-4-8-15(14)17;/h1-9,11,16,20H,10,12,19H2;1H/t16-;/m0./s1
Names and Synonyms
- L-Tryptophan, Phenylmethyl Ester, Hydrochloride (1:1) Systematic Name
- L-Tryptophan, phenylmethyl ester, hydrochloride (1:1) Synonym
- L-Tryptophan, phenylmethyl ester, monohydrochloride Synonym
- L-Tryptophan benzyl ester hydrochloride Synonym
- Tryptophan benzyl ester monohydrochloride Synonym
- Benzyl L-tryptophanate hydrochloride Synonym
- NSC 202376 Synonym
- NSC 219866 Synonym
- H-(L)-Trp-O-Bn hydrochloride Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 330.81 g/mol | CAS Common Chemistry |
| 330.815 g/mol | RDKit | |
| 331.82 g/mol | chempirical lib | |
| Canonical SMILES | Cl.O=C(OCC=1C=CC=CC1)C(N)CC2=CNC=3C=CC=CC32 | CAS Common Chemistry |
| InChI | InChI=1S/C18H18N2O2.ClH/c19-16(18(21)22-12-13-6-2-1-3-7-13)10-14-11-20-17-9-5-4-8-15(14)17;/h1-9,11,16,20H,10,12,19H2;1H/t16-;/m0./s1 | CAS Common Chemistry |
| InChI Key | InChIKey=DOKDMGOWZOTZRA-NTISSMGPSA-N | CAS Common Chemistry |
| Melting Point | 222 °C @ Solvent: Water | CAS Common Chemistry |
| Name | L-Tryptophan, phenylmethyl ester, hydrochloride (1:1) | CAS Common Chemistry |
| Heavy Atom Count | 23 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 5 | RDKit |
| Aromatic Ring Count | 3 | RDKit |
| Topological Polar Surface Area | 68.11 Ų | RDKit |
| 64.32 Ų | chempirical lib | |
| LogP | 3.2029000000000014 | RDKit |
| 3.2029 | RDKit | |
| 3.43 | chempirical lib | |
| Molar Refractivity | 93.46410000000002 cm³/mol | RDKit |
| Ring Count | 3 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.1667 | RDKit |
| Exact Mass | 330.113505528 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
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 = 330.81 g/mol. Edit any field — others recompute live.
