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Molecule
5-Methoxy-Dl-Tryptophan
CAS: 28052-84-8 · C12H14N2O3
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 28052-84-8
- Molecular Formula
- C12H14N2O3
- Molecular Mass
- 234.26 g/mol
Identifiers
CAS Registry Number
28052-84-8
SMILES
COc1ccc2[nH]cc(CC(N)C(=O)O)c2c1
InChI Key
KVNPSKDDJARYKK-UHFFFAOYSA-N
InChI
InChI=1S/C12H14N2O3/c1-17-8-2-3-11-9(5-8)7(6-14-11)4-10(13)12(15)16/h2-3,5-6,10,14H,4,13H2,1H3,(H,15,16)
Names and Synonyms
- 5-Methoxy-Dl-Tryptophan Systematic Name
- Tryptophan, 5-methoxy- Synonym
- Tryptophan, 5-methoxy-, DL- Synonym
- DL-Tryptophan, 5-methoxy- Synonym
- 5-Methoxytryptophan Synonym
- dl-5-Methoxytryptophan Synonym
- 5-Methoxy-DL-tryptophan Synonym
- DL-5-Methoxytryptophan Synonym
- 2-Amino-3-(5-methoxy-1H-indol-3-yl)propanoicacid Synonym
- 2-Azaniumyl-3-(5-methoxy-1H-indol-3-yl)propanoate Synonym
- 2-Amino-3-(5-methoxy-1H-indol-3-yl)propanoic acid Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 234.26 g/mol | CAS Common Chemistry |
| 234.25499999999997 g/mol | RDKit | |
| 234.255 g/mol | RDKit | |
| 235.263 g/mol | chempirical lib | |
| Canonical SMILES | O=C(O)C(N)CC1=CNC=2C=CC(OC)=CC21 | CAS Common Chemistry |
| InChI | InChI=1S/C12H14N2O3/c1-17-8-2-3-11-9(5-8)7(6-14-11)4-10(13)12(15)16/h2-3,5-6,10,14H,4,13H2,1H3,(H,15,16) | CAS Common Chemistry |
| InChI Key | InChIKey=KVNPSKDDJARYKK-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 238-240 °C (decomp) | CAS Common Chemistry |
| Name | 5-Methoxy-DL-tryptophan | CAS Common Chemistry |
| Heavy Atom Count | 17 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 3 | RDKit |
| Rotatable Bonds | 4 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 88.34 Ų | RDKit |
| 84.55 Ų | chempirical lib | |
| LogP | 1.1309 | RDKit |
| Molar Refractivity | 64.16590000000002 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.25 | RDKit |
| Exact Mass | 234.100442308 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
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Note: These NMR spectra are predicted computationally and may differ from experimental data. Predictions are based on chemical environment analysis.
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MW = 234.26 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C12H14N2O3.
