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Molecule
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
Identifiers
CAS Registry Number
951-55-3
SMILES
Cc1ccc2[nH]cc(CC(N)C(=O)O)c2c1
InChI Key
HUNCSWANZMJLPM-UHFFFAOYSA-N
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)
Names and Synonyms
- 5-Methyl-Dl-Tryptophan Systematic Name
- Tryptophan, 5-methyl- Synonym
- Tryptophan, 5-methyl-, DL- Synonym
- DL-Tryptophan, 5-methyl- Synonym
- 5-Methyltryptophan Synonym
- DL-5-Methyltryptophan Synonym
- DL-5-Methyltryptophane Synonym
- (±)-5-Methyltryptophan Synonym
- 5-Methyl-DL-tryptophan Synonym
- NSC 57695 Synonym
- 2-Amino-3-(5-methyl-1H-indol-3-yl)propanoic acid Synonym
- 2-Azaniumyl-3-(5-methyl-1H-indol-3-yl)propanoate Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 218.26 g/mol | CAS Common Chemistry |
| 218.256 g/mol | RDKit | |
| 219.264 g/mol | chempirical lib | |
| 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 |
| 75.32 Ų | chempirical lib | |
| LogP | 1.4307199999999998 | RDKit |
| 1.4307 | RDKit | |
| Molar Refractivity | 62.35090000000001 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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200 ppm
180
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| 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.
