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N-Acetyl-L-Tryptophan Ethyl Ester
CAS: 2382-80-1 | C15H18N2O3
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
2382-80-1
Molecular Formula:
C15H18N2O3
Molecular Mass:
274.32 g/mol
Names and Synonyms:
N-Acetyl-L-Tryptophan Ethyl Ester
L-Tryptophan, N-acetyl-, ethyl ester
Tryptophan, N-acetyl-, ethyl ester, L-
N-Acetyl-L-tryptophan ethyl ester
Acetyl-L-tryptophan ethyl ester
N-Acetyltryptophan ethyl ester
Nα-Acetyl-L-tryptophan ethyl ester
N-Acetyltryptophan O-ethyl ester
Ac-Trp-OEt
Identifiers:
SMILES:
CCOC(=O)[C@H](Cc1c[nH]c2ccccc12)N=C(C)O
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
Key Properties
Melting Point
106 °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 | 274.32 g/mol | CAS Common Chemistry |
| 274.131742436 g/mol | RDKit | |
| 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 |
| LogP | 2.6185 | RDKit |
| Molar Refractivity | 78.16150000000003 | RDKit |
