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Acetyl-L-Tryptophan
CAS: 1218-34-4 | C13H14N2O3
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
1218-34-4
Molecular Formula:
C13H14N2O3
Molecular Mass:
246.27 g/mol
Names and Synonyms:
Acetyl-L-Tryptophan
L-Tryptophan, N-acetyl-
Tryptophan, N-acetyl-, L-
N-Acetyl-L-tryptophan
Acetyltryptophan
Acetyl-L-tryptophan
N-Acetyltryptophan
(S)-N-Acetyltryptophan
L-N-Acetyltryptophan
NSC 90726
(2S)-2-Acetamido-3-(1H-indol-3-yl)propanoic acid
Identifiers:
SMILES:
CC(O)=N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O
InChI:
InChI=1S/C13H14N2O3/c1-8(16)15-12(13(17)18)6-9-7-14-11-5-3-2-4-10(9)11/h2-5,7,12,14H,6H2,1H3,(H,15,16)(H,17,18)/t12-/m0/s1
Key Properties
Melting Point
185-186 °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 | 246.27 g/mol | CAS Common Chemistry |
| 246.266 g/mol | RDKit | |
| 246.100442308 g/mol | RDKit | |
| Canonical SMILES | O=C(O)C(NC(=O)C)CC1=CNC=2C=CC=CC21 | CAS Common Chemistry |
| InChI | InChI=1S/C13H14N2O3/c1-8(16)15-12(13(17)18)6-9-7-14-11-5-3-2-4-10(9)11/h2-5,7,12,14H,6H2,1H3,(H,15,16)(H,17,18)/t12-/m0/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=DZTHIGRZJZPRDV-LBPRGKRZSA-N | CAS Common Chemistry |
| Melting Point | 185-186 °C | CAS Common Chemistry |
| Name | Acetyl-L-tryptophan | CAS Common Chemistry |
| Heavy Atom Count | 18 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 3 | RDKit |
| Rotatable Bonds | 4 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 85.68 Ų | RDKit |
| LogP | 2.1399999999999997 | RDKit |
| Molar Refractivity | 69.16430000000003 | RDKit |
