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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
Names and Synonyms:
L-Tryptophan, Phenylmethyl Ester, Hydrochloride (1:1)
L-Tryptophan, phenylmethyl ester, hydrochloride (1:1)
L-Tryptophan, phenylmethyl ester, monohydrochloride
L-Tryptophan benzyl ester hydrochloride
Tryptophan benzyl ester monohydrochloride
Benzyl L-tryptophanate hydrochloride
NSC 202376
NSC 219866
H-(L)-Trp-O-Bn hydrochloride
Identifiers:
SMILES:
Cl.N[C@@H](Cc1c[nH]c2ccccc12)C(=O)OCc1ccccc1
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
Key Properties
Melting Point
222 °C @ Solvent: Water
CAS Common Chemistry
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
Predicting NMR spectra...
10 ppm
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8
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3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
80
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40
20
0 ppm
| 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.
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 330.81 g/mol | CAS Common Chemistry |
| 330.815 g/mol | RDKit | |
| 330.113505528 g/mol | RDKit | |
| 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 |
| LogP | 3.2029000000000014 | RDKit |
| Molar Refractivity | 93.46410000000002 | RDKit |
