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1-Methyl-L-Tryptophan
CAS: 21339-55-9 | C12H14N2O2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
21339-55-9
Molecular Formula:
C12H14N2O2
Molecular Mass:
218.26 g/mol
Names and Synonyms:
1-Methyl-L-Tryptophan
L-Tryptophan, 1-methyl-
Tryptophan, 1-methyl-, L-
1-Methyl-L-tryptophan
1-Methyltryptophan
L-1-Methyltryptophan
L-(-)-1-Methyltryptophan
NSC 77678
(S)-2-Amino-3-(1-methyl-1H-indol-3-yl)propanoic acid
Identifiers:
SMILES:
Cn1cc(C[C@H](N)C(=O)O)c2ccccc21
InChI:
InChI=1S/C12H14N2O2/c1-14-7-8(6-10(13)12(15)16)9-4-2-3-5-11(9)14/h2-5,7,10H,6,13H2,1H3,(H,15,16)/t10-/m0/s1
Key Properties
Melting Point
223-225 °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 | 218.26 g/mol | CAS Common Chemistry |
| 218.25600000000003 g/mol | RDKit | |
| 218.105527688 g/mol | RDKit | |
| Canonical SMILES | O=C(O)C(N)CC1=CN(C=2C=CC=CC21)C | CAS Common Chemistry |
| InChI | InChI=1S/C12H14N2O2/c1-14-7-8(6-10(13)12(15)16)9-4-2-3-5-11(9)14/h2-5,7,10H,6,13H2,1H3,(H,15,16)/t10-/m0/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=ZADWXFSZEAPBJS-JTQLQIEISA-N | CAS Common Chemistry |
| Melting Point | 223-225 °C (decomp) | CAS Common Chemistry |
| Name | 1-Methyl-L-tryptophan | CAS Common Chemistry |
| Heavy Atom Count | 16 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 3 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 68.25 Ų | RDKit |
| LogP | 1.1326999999999996 | RDKit |
| Molar Refractivity | 62.23420000000002 | RDKit |
