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Molecule
L-Tryptophan, Ethyl Ester, Hydrochloride (1:1)
CAS: 2899-28-7 · C13H17ClN2O2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 2899-28-7
- Molecular Formula
- C13H17ClN2O2
- Molecular Mass
- 268.74 g/mol
Identifiers
CAS Registry Number
2899-28-7
SMILES
CCOC(=O)[C@@H](N)Cc1c[nH]c2ccccc12.Cl
InChI Key
PESYCVVSLYSXAK-MERQFXBCSA-N
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
Names and Synonyms
- L-Tryptophan, Ethyl Ester, Hydrochloride (1:1) Systematic Name
- L-Tryptophan, ethyl ester, hydrochloride (1:1) Synonym
- Tryptophan, ethyl ester, monohydrochloride, L- Synonym
- L-Tryptophan, ethyl ester, monohydrochloride Synonym
- (S)-Tryptophan ethyl ester hydrochloride Synonym
- H-Trp-OEt·HCl Synonym
- L-Tryptophan ethyl ester hydrochloride Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 268.74 g/mol | CAS Common Chemistry |
| 268.744 g/mol | RDKit | |
| 269.749 g/mol | chempirical lib | |
| 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 |
| 64.32 Ų | chempirical lib | |
| LogP | 2.0225999999999993 | RDKit |
| 2.0226 | RDKit | |
| Molar Refractivity | 73.85910000000004 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.3077 | RDKit |
| Exact Mass | 268.097855464 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
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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 = 268.74 g/mol. Edit any field — others recompute live.
