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Molecule
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
Identifiers
CAS Registry Number
2239-67-0
SMILES
NCC(=O)N1CCC[C@H]1C(=O)N1C[C@H](O)C[C@H]1C(=O)O
InChI Key
SZEOBSAZWJLOGY-VGMNWLOBSA-N
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
Names and Synonyms
- Glycylprolylhydroxyproline Common Name
- L-Proline, glycyl-L-prolyl-4-hydroxy-, (4R)- Synonym
- Proline, 1-(1-glycyl-L-prolyl)-4-hydroxy-, L- Synonym
- L-Proline, 1-(1-glycyl-L-prolyl)-4-hydroxy-, trans- Synonym
- Proline, 1-(1-glycyl-L-prolyl)-4-hydroxy- Synonym
- L-Proline, 1-(1-glycyl-L-prolyl)-4-hydroxy- Synonym
- Glycylprolylhydroxyproline Synonym
- 70: PN: WO03006603 SEQID: 76 claimed protein Synonym
- 1: PN: WO2007017671 PAGE: 49 claimed protein Synonym
- 26: PN: WO2014175556 TABLE: 5 claimed sequence Synonym
- 9: PN: WO2017020025 SEQID: 9 claimed sequence Synonym
- Tripeptide 29 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 285.30 g/mol | CAS Common Chemistry |
| 285.3 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 |
| 123.71 Ų | chempirical lib | |
| LogP | -2.0174999999999965 | RDKit |
| -2.0175 | RDKit | |
| Molar Refractivity | 67.55000000000003 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.75 | RDKit |
| Exact Mass | 285.132470708 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
9
8
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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.
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MW = 285.30 g/mol. Edit any field — others recompute live.
