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L-Tryptophan, Ethyl Ester, Hydrochloride (1:1)
CAS: 2899-28-7 | C13H17ClN2O2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
2899-28-7
Molecular Formula:
C13H17ClN2O2
Molecular Mass:
268.74 g/mol
Names and Synonyms:
L-Tryptophan, Ethyl Ester, Hydrochloride (1:1)
L-Tryptophan, ethyl ester, hydrochloride (1:1)
Tryptophan, ethyl ester, monohydrochloride, L-
L-Tryptophan, ethyl ester, monohydrochloride
(S)-Tryptophan ethyl ester hydrochloride
H-Trp-OEt·HCl
L-Tryptophan ethyl ester hydrochloride
Identifiers:
SMILES:
CCOC(=O)[C@@H](N)Cc1c[nH]c2ccccc12.Cl
InChI:
InChI=1S/C13H16N2O2.ClH/c1-2-17-13(16)11(14)7-9-8-15-12-6-4-3-5-10(9)12;/h3-6,8,11,15H,2,7,14H2,1H3;1H/t11-;/m0./s1
Key Properties
Melting Point
222-224 °C
CAS Common Chemistry
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
Predicting NMR spectra...
10 ppm
9
8
7
6
5
4
3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
80
60
40
20
0 ppm
| Shift (ppm) | DEPT | Assignment |
|---|
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 | 268.74 g/mol | CAS Common Chemistry |
| 268.744 g/mol | RDKit | |
| 268.097855464 g/mol | RDKit | |
| Canonical SMILES | Cl.O=C(OCC)C(N)CC1=CNC=2C=CC=CC21 | CAS Common Chemistry |
| InChI | InChI=1S/C13H16N2O2.ClH/c1-2-17-13(16)11(14)7-9-8-15-12-6-4-3-5-10(9)12;/h3-6,8,11,15H,2,7,14H2,1H3;1H/t11-;/m0./s1 | CAS Common Chemistry |
| InChI Key | InChIKey=PESYCVVSLYSXAK-MERQFXBCSA-N | CAS Common Chemistry |
| Melting Point | 222-224 °C | CAS Common Chemistry |
| Name | L-Tryptophan, ethyl ester, hydrochloride (1:1) | CAS Common Chemistry |
| Heavy Atom Count | 18 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 4 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 68.11 Ų | RDKit |
| LogP | 2.0225999999999993 | RDKit |
| Molar Refractivity | 73.85910000000004 | RDKit |
