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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
Names and Synonyms:
Thymogen
L-Tryptophan, L-α-glutamyl-
L-Tryptophan, N-L-α-glutamyl-
L-α-Glutamyl-L-tryptophan
Glutamyltryptophan
Thymogen
Timogen
IM 862
Oglufanide
L-Glutamyl-L-tryptophan
NSC 334073
262: PN: EP2161028 PAGE: 12 claimed protein
13: PN: JP2010248096 PAGE: 2 claimed protein
199: PN: WO2011146121 PAGE: 117 claimed sequence
22: PN: JP2014079213 TABLE: 2 claimed sequence
α-Glu-Trp
Identifiers:
SMILES:
N[C@@H](CCC(=O)O)C(O)=N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O
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
Key Properties
Melting Point
121-122 °C
CAS Common Chemistry
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
Predicting NMR spectra...
10 ppm
9
8
7
6
5
4
3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
80
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.
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 333.34 g/mol | CAS Common Chemistry |
| 333.3440000000001 g/mol | RDKit | |
| 333.13247070799997 g/mol | RDKit | |
| 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 |
| LogP | 1.3122 | RDKit |
| Molar Refractivity | 88.33550000000007 | RDKit |
