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Molecule
Thymogen
CAS: 38101-59-6 · C16H19N3O5
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 38101-59-6
- Molecular Formula
- C16H19N3O5
- Molecular Mass
- 333.34 g/mol
Identifiers
CAS Registry Number
38101-59-6
SMILES
N[C@@H](CCC(=O)O)C(O)=N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O
InChI Key
LLEUXCDZPQOJMY-AAEUAGOBSA-N
InChI
InChI=1S/C16H19N3O5/c17-11(5-6-14(20)21)15(22)19-13(16(23)24)7-9-8-18-12-4-2-1-3-10(9)12/h1-4,8,11,13,18H,5-7,17H2,(H,19,22)(H,20,21)(H,23,24)/t11-,13-/m0/s1
Names and Synonyms
- Thymogen Synonym
- L-Tryptophan, L-α-glutamyl- Synonym
- L-Tryptophan, N-L-α-glutamyl- Synonym
- L-α-Glutamyl-L-tryptophan Synonym
- Glutamyltryptophan Synonym
- Thymogen Synonym
- Timogen Synonym
- IM 862 Synonym
- Oglufanide Synonym
- L-Glutamyl-L-tryptophan Synonym
- NSC 334073 Synonym
- 262: PN: EP2161028 PAGE: 12 claimed protein Synonym
- 13: PN: JP2010248096 PAGE: 2 claimed protein Synonym
- 199: PN: WO2011146121 PAGE: 117 claimed sequence Synonym
- 22: PN: JP2014079213 TABLE: 2 claimed sequence Synonym
- α-Glu-Trp Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 333.34 g/mol | CAS Common Chemistry |
| 333.3440000000001 g/mol | RDKit | |
| 333.344 g/mol | RDKit | |
| 334.352 g/mol | chempirical lib | |
| Canonical SMILES | O=C(O)CCC(N)C(=O)NC(C(=O)O)CC1=CNC=2C=CC=CC21 | CAS Common Chemistry |
| InChI | InChI=1S/C16H19N3O5/c17-11(5-6-14(20)21)15(22)19-13(16(23)24)7-9-8-18-12-4-2-1-3-10(9)12/h1-4,8,11,13,18H,5-7,17H2,(H,19,22)(H,20,21)(H,23,24)/t11-,13-/m0/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=LLEUXCDZPQOJMY-AAEUAGOBSA-N | CAS Common Chemistry |
| Melting Point | 121-122 °C | CAS Common Chemistry |
| Name | Thymogen | CAS Common Chemistry |
| Heavy Atom Count | 24 | RDKit |
| Hydrogen Bond Acceptors | 4 | RDKit |
| Hydrogen Bond Donors | 5 | RDKit |
| Rotatable Bonds | 8 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 149.0 Ų | RDKit |
| 145.21 Ų | chempirical lib | |
| LogP | 1.3122 | RDKit |
| 1.32 | chempirical lib | |
| Molar Refractivity | 88.33550000000007 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.3125 | RDKit |
| Exact Mass | 333.13247070799997 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
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140
120
100
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60
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 = 333.34 g/mol. Edit any field — others recompute live.
