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Molecule
N-Acetyl-L-Tryptophan Ethyl Ester
CAS: 2382-80-1 · C15H18N2O3
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 2382-80-1
- Molecular Formula
- C15H18N2O3
- Molecular Mass
- 274.32 g/mol
Identifiers
CAS Registry Number
2382-80-1
SMILES
CCOC(=O)[C@H](Cc1c[nH]c2ccccc12)N=C(C)O
InChI Key
KQGQONPKSKUHHT-AWEZNQCLSA-N
InChI
InChI=1S/C15H18N2O3/c1-3-20-15(19)14(17-10(2)18)8-11-9-16-13-7-5-4-6-12(11)13/h4-7,9,14,16H,3,8H2,1-2H3,(H,17,18)/t14-/m0/s1
Names and Synonyms
- N-Acetyl-L-Tryptophan Ethyl Ester Common Name
- L-Tryptophan, N-acetyl-, ethyl ester Synonym
- Tryptophan, N-acetyl-, ethyl ester, L- Synonym
- N-Acetyl-L-tryptophan ethyl ester Synonym
- Acetyl-L-tryptophan ethyl ester Synonym
- N-Acetyltryptophan ethyl ester Synonym
- Nα-Acetyl-L-tryptophan ethyl ester Synonym
- N-Acetyltryptophan O-ethyl ester Synonym
- Ac-Trp-OEt Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 274.32 g/mol | CAS Common Chemistry |
| 275.328 g/mol | chempirical lib | |
| Canonical SMILES | O=C(OCC)C(NC(=O)C)CC1=CNC=2C=CC=CC21 | CAS Common Chemistry |
| InChI | InChI=1S/C15H18N2O3/c1-3-20-15(19)14(17-10(2)18)8-11-9-16-13-7-5-4-6-12(11)13/h4-7,9,14,16H,3,8H2,1-2H3,(H,17,18)/t14-/m0/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=KQGQONPKSKUHHT-AWEZNQCLSA-N | CAS Common Chemistry |
| Melting Point | 106 °C | CAS Common Chemistry |
| Name | N-Acetyl-L-tryptophan ethyl ester | CAS Common Chemistry |
| Heavy Atom Count | 20 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 5 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 74.68 Ų | RDKit |
| 70.89 Ų | chempirical lib | |
| LogP | 2.6185 | RDKit |
| Molar Refractivity | 78.16150000000003 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.3333 | RDKit |
| Exact Mass | 274.131742436 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 = 274.32 g/mol. Edit any field — others recompute live.
