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5-Methyl-Dl-Tryptophan
CAS: 951-55-3 | C12H14N2O2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
951-55-3
Molecular Formula:
C12H14N2O2
Molecular Mass:
218.26 g/mol
Names and Synonyms:
5-Methyl-Dl-Tryptophan
Tryptophan, 5-methyl-
Tryptophan, 5-methyl-, DL-
DL-Tryptophan, 5-methyl-
5-Methyltryptophan
DL-5-Methyltryptophan
DL-5-Methyltryptophane
(±)-5-Methyltryptophan
5-Methyl-DL-tryptophan
NSC 57695
2-Amino-3-(5-methyl-1H-indol-3-yl)propanoic acid
2-Azaniumyl-3-(5-methyl-1H-indol-3-yl)propanoate
Identifiers:
SMILES:
Cc1ccc2[nH]cc(CC(N)C(=O)O)c2c1
InChI:
InChI=1S/C12H14N2O2/c1-7-2-3-11-9(4-7)8(6-14-11)5-10(13)12(15)16/h2-4,6,10,14H,5,13H2,1H3,(H,15,16)
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 |
| 218.256 g/mol | RDKit | |
| 218.105527688 g/mol | RDKit | |
| Canonical SMILES | O=C(O)C(N)CC1=CNC=2C=CC(=CC21)C | CAS Common Chemistry |
| InChI | InChI=1S/C12H14N2O2/c1-7-2-3-11-9(4-7)8(6-14-11)5-10(13)12(15)16/h2-4,6,10,14H,5,13H2,1H3,(H,15,16) | CAS Common Chemistry |
| InChI Key | InChIKey=HUNCSWANZMJLPM-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 5-Methyl-DL-tryptophan | CAS Common Chemistry |
| Heavy Atom Count | 16 | 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 | 1.4307199999999998 | RDKit |
| Molar Refractivity | 62.35090000000001 | RDKit |
