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Molecule
1-Methyl-L-Tryptophan
CAS: 21339-55-9 · C12H14N2O2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 21339-55-9
- Molecular Formula
- C12H14N2O2
- Molecular Mass
- 218.26 g/mol
Identifiers
CAS Registry Number
21339-55-9
SMILES
Cn1cc(C[C@H](N)C(=O)O)c2ccccc21
InChI Key
ZADWXFSZEAPBJS-JTQLQIEISA-N
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
Names and Synonyms
- 1-Methyl-L-Tryptophan Synonym
- L-Tryptophan, 1-methyl- Synonym
- Tryptophan, 1-methyl-, L- Synonym
- 1-Methyl-L-tryptophan Synonym
- 1-Methyltryptophan Synonym
- L-1-Methyltryptophan Synonym
- L-(-)-1-Methyltryptophan Synonym
- NSC 77678 Synonym
- (S)-2-Amino-3-(1-methyl-1H-indol-3-yl)propanoic acid Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 218.26 g/mol | CAS Common Chemistry |
| 218.25600000000003 g/mol | RDKit | |
| 218.256 g/mol | RDKit | |
| 219.264 g/mol | chempirical lib | |
| 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 |
| 2 | 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 |
| 1.1327 | RDKit | |
| Molar Refractivity | 62.23420000000002 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.25 | RDKit |
| Exact Mass | 218.105527688 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
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20
0 ppm
| Shift (ppm) | DEPT | Assignment |
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Note: These NMR spectra are predicted computationally and may differ from experimental data. Predictions are based on chemical environment analysis.
External Resources
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MW = 218.26 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C12H14N2O2.
