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(±)-Tryptophan
CAS: 54-12-6 | C11H12N2O2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
54-12-6
Molecular Formula:
C11H12N2O2
Molecular Mass:
204.23 g/mol
Names and Synonyms:
(±)-Tryptophan
Tryptophan
Tryptophan, DL-
DL-Tryptophan
DL-α-Amino-3-indolepropionic acid
(±)-Tryptophan
(RS)-Tryptophan
1H-Indole-3-alanine
NSC 13118
DL-Tryptophan
2-Amino-3-(1H-indol-3-yl)propanoic acid
2-Amino-3-(1H-indol-3-yl)-propionic acid
Identifiers:
SMILES:
NC(Cc1c[nH]c2ccccc12)C(=O)O
InChI:
InChI=1S/C11H12N2O2/c12-9(11(14)15)5-7-6-13-10-4-2-1-3-8(7)10/h1-4,6,9,13H,5,12H2,(H,14,15)
Key Properties
Melting Point
230 °C (decomp)
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 | 204.23 g/mol | CAS Common Chemistry |
| 204.22899999999998 g/mol | RDKit | |
| 204.089877624 g/mol | RDKit | |
| Canonical SMILES | O=C(O)C(N)CC1=CNC=2C=CC=CC21 | CAS Common Chemistry |
| InChI | InChI=1S/C11H12N2O2/c12-9(11(14)15)5-7-6-13-10-4-2-1-3-8(7)10/h1-4,6,9,13H,5,12H2,(H,14,15) | CAS Common Chemistry |
| InChI Key | InChIKey=QIVBCDIJIAJPQS-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 230 °C (decomp) | CAS Common Chemistry |
| Name | (±)-Tryptophan | CAS Common Chemistry |
| Heavy Atom Count | 15 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 3 | RDKit |
| Rotatable Bonds | 3 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 79.11 Ų | RDKit |
| LogP | 1.1223000000000003 | RDKit |
| Molar Refractivity | 57.61390000000001 | RDKit |
