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Molecule
N-Methyl-L-Tryptophan
CAS: 526-31-8 · C12H14N2O2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 526-31-8
- Molecular Formula
- C12H14N2O2
- Molecular Mass
- 218.26 g/mol
Identifiers
CAS Registry Number
526-31-8
SMILES
CN[C@@H](Cc1c[nH]c2ccccc12)C(=O)O
InChI Key
CZCIKBSVHDNIDH-NSHDSACASA-N
InChI
InChI=1S/C12H14N2O2/c1-13-11(12(15)16)6-8-7-14-10-5-3-2-4-9(8)10/h2-5,7,11,13-14H,6H2,1H3,(H,15,16)/t11-/m0/s1
Names and Synonyms
- N-Methyl-L-Tryptophan Synonym
- L-Tryptophan, N-methyl- Synonym
- Tryptophan, N-methyl-, L- Synonym
- N-Methyl-L-tryptophan Synonym
- L-Abrine Synonym
- N-Methyltryptophan Synonym
- Abrine Synonym
- Abrine (amino acid) Synonym
- L-N-Methyltryptophan Synonym
- N-α-Methyl-L-tryptophan Synonym
- L-(+)-Abrine Synonym
- (S)-3-(1H-Indol-3-yl)-2-methylaminopropionic acid Synonym
- NPLC 0233 Synonym
- (2S)-3-(1H-Indol-3-yl)-2-(methylazaniumyl)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(NC)CC1=CNC=2C=CC=CC21 | CAS Common Chemistry |
| InChI | InChI=1S/C12H14N2O2/c1-13-11(12(15)16)6-8-7-14-10-5-3-2-4-9(8)10/h2-5,7,11,13-14H,6H2,1H3,(H,15,16)/t11-/m0/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=CZCIKBSVHDNIDH-NSHDSACASA-N | CAS Common Chemistry |
| Melting Point | 289 °C (decomp) | CAS Common Chemistry |
| Name | N-Methyl-L-tryptophan | CAS Common Chemistry |
| Heavy Atom Count | 16 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 3 | RDKit |
| Rotatable Bonds | 4 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 65.12 Ų | RDKit |
| 61.33 Ų | chempirical lib | |
| LogP | 1.383 | RDKit |
| Molar Refractivity | 62.48620000000002 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
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200 ppm
180
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20
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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.
