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L-Tryptophyl-L-Proline
CAS: 38136-75-3 | C16H19N3O3
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
38136-75-3
Molecular Formula:
C16H19N3O3
Molecular Mass:
301.35 g/mol
Names and Synonyms:
L-Tryptophyl-L-Proline
L-Proline, L-tryptophyl-
L-Proline, 1-L-tryptophyl-
L-Tryptophyl-L-proline
Trp-Pro
32: PN: WO03052099 PAGE: 84 claimed protein
470: PN: EP2161028 TABLE: 5 claimed protein
52: PN: WO2014063098 TABLE: 5 claimed sequence
94: PN: WO2011146121 PAGE: 115 claimed sequence
163: PN: US20130123467 SEQID: 198 claimed protein
324: PN: WO2013130683 TABLE: 7 claimed protein
15: PN: JP2014079213 TABLE: 2 claimed sequence
13: PN: RU2524663 TABLE: 1 claimed sequence
Identifiers:
SMILES:
N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N1CCC[C@H]1C(=O)O
InChI:
InChI=1S/C16H19N3O3/c17-12(15(20)19-7-3-6-14(19)16(21)22)8-10-9-18-13-5-2-1-4-11(10)13/h1-2,4-5,9,12,14,18H,3,6-8,17H2,(H,21,22)/t12-,14-/m0/s1
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 | 301.35 g/mol | CAS Common Chemistry |
| 301.346 g/mol | RDKit | |
| 301.14264146799997 g/mol | RDKit | |
| Canonical SMILES | O=C(O)C1N(C(=O)C(N)CC2=CNC=3C=CC=CC32)CCC1 | CAS Common Chemistry |
| InChI | InChI=1S/C16H19N3O3/c17-12(15(20)19-7-3-6-14(19)16(21)22)8-10-9-18-13-5-2-1-4-11(10)13/h1-2,4-5,9,12,14,18H,3,6-8,17H2,(H,21,22)/t12-,14-/m0/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=DXYQIGZZWYBXSD-JSGCOSHPSA-N | CAS Common Chemistry |
| Name | L-Tryptophyl-L-proline | CAS Common Chemistry |
| Heavy Atom Count | 22 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 3 | RDKit |
| Rotatable Bonds | 4 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 99.42 Ų | RDKit |
| LogP | 1.1133 | RDKit |
| Molar Refractivity | 82.34890000000003 | RDKit |
