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Molecule
Tryptophan
CAS: 54-12-6 · C11H12N2O2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 54-12-6
- Molecular Formula
- C11H12N2O2
- Molecular Mass
- 204.23 g/mol
Identifiers
CAS Registry Number
54-12-6
SMILES
NC(Cc1c[nH]c2ccccc12)C(=O)O
InChI Key
QIVBCDIJIAJPQS-UHFFFAOYSA-N
InChI
InChI=1S/C11H12N2O2/c12-9(11(14)15)5-7-6-13-10-4-2-1-3-8(7)10/h1-4,6,9,13H,5,12H2,(H,14,15)
Names and Synonyms
- Tryptophan Synonym
- Tryptophan, DL- Synonym
- DL-Tryptophan Synonym
- (±)-Tryptophan Synonym
- DL-α-Amino-3-indolepropionic acid Synonym
- (±)-Tryptophan Synonym
- (RS)-Tryptophan Synonym
- 1H-Indole-3-alanine Synonym
- NSC 13118 Synonym
- DL-Tryptophan Synonym
- 2-Amino-3-(1H-indol-3-yl)propanoic acid Synonym
- 2-Amino-3-(1H-indol-3-yl)-propionic acid Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 204.23 g/mol | CAS Common Chemistry |
| 204.22899999999998 g/mol | RDKit | |
| 204.229 g/mol | RDKit | |
| 205.237 g/mol | chempirical lib | |
| Canonical SMILES | O=C(O)C(N)CC1=CNC=2C=CC=CC21 | CAS Common Chemistry |
| InChI | InChI=1S/C11H12N2O2/c12-9(11(14)15)5-7-6-13-10-4-2-1-3-8(7)10/h1-4,6,9,13H,5,12H2,(H,14,15) | CAS Common Chemistry |
| InChI Key | InChIKey=QIVBCDIJIAJPQS-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 230 °C (decomp) | CAS Common Chemistry |
| Name | (±)-Tryptophan | CAS Common Chemistry |
| Heavy Atom Count | 15 | 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 | 1.1223000000000003 | RDKit |
| 1.1223 | RDKit | |
| 1.2 | chempirical lib | |
| Molar Refractivity | 57.61390000000001 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.1818 | RDKit |
| Exact Mass | 204.089877624 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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8
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5
4
3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
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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.
External Resources
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MW = 204.23 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C11H12N2O2.
