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Glycylprolylhydroxyproline
CAS: 2239-67-0 | C12H19N3O5
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
2239-67-0
Molecular Formula:
C12H19N3O5
Molecular Mass:
285.30 g/mol
Names and Synonyms:
Glycylprolylhydroxyproline
L-Proline, glycyl-L-prolyl-4-hydroxy-, (4R)-
Proline, 1-(1-glycyl-L-prolyl)-4-hydroxy-, L-
L-Proline, 1-(1-glycyl-L-prolyl)-4-hydroxy-, trans-
Proline, 1-(1-glycyl-L-prolyl)-4-hydroxy-
L-Proline, 1-(1-glycyl-L-prolyl)-4-hydroxy-
Glycylprolylhydroxyproline
70: PN: WO03006603 SEQID: 76 claimed protein
1: PN: WO2007017671 PAGE: 49 claimed protein
26: PN: WO2014175556 TABLE: 5 claimed sequence
9: PN: WO2017020025 SEQID: 9 claimed sequence
Tripeptide 29
Identifiers:
SMILES:
NCC(=O)N1CCC[C@H]1C(=O)N1C[C@H](O)C[C@H]1C(=O)O
InChI:
InChI=1S/C12H19N3O5/c13-5-10(17)14-3-1-2-8(14)11(18)15-6-7(16)4-9(15)12(19)20/h7-9,16H,1-6,13H2,(H,19,20)/t7-,8+,9+/m1/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 | 285.30 g/mol | CAS Common Chemistry |
| 285.3 g/mol | RDKit | |
| 285.132470708 g/mol | RDKit | |
| Canonical SMILES | O=C(O)C1N(C(=O)C2N(C(=O)CN)CCC2)CC(O)C1 | CAS Common Chemistry |
| InChI | InChI=1S/C12H19N3O5/c13-5-10(17)14-3-1-2-8(14)11(18)15-6-7(16)4-9(15)12(19)20/h7-9,16H,1-6,13H2,(H,19,20)/t7-,8+,9+/m1/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=SZEOBSAZWJLOGY-VGMNWLOBSA-N | CAS Common Chemistry |
| Name | Glycylprolylhydroxyproline | CAS Common Chemistry |
| Heavy Atom Count | 20 | RDKit |
| Hydrogen Bond Acceptors | 5 | RDKit |
| Hydrogen Bond Donors | 3 | RDKit |
| Rotatable Bonds | 3 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 124.17 Ų | RDKit |
| LogP | -2.0174999999999965 | RDKit |
| Molar Refractivity | 67.55000000000003 | RDKit |
