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Molecule
L-Prolylglycine
CAS: 2578-57-6 · C7H12N2O3
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 2578-57-6
- Molecular Formula
- C7H12N2O3
- Molecular Mass
- 172.18 g/mol
Identifiers
CAS Registry Number
2578-57-6
SMILES
O=C(O)CN=C(O)[C@@H]1CCCN1
InChI Key
RNKSNIBMTUYWSH-YFKPBYRVSA-N
InChI
InChI=1S/C7H12N2O3/c10-6(11)4-9-7(12)5-2-1-3-8-5/h5,8H,1-4H2,(H,9,12)(H,10,11)/t5-/m0/s1
Names and Synonyms
- L-Prolylglycine Synonym
- Glycine, L-prolyl- Synonym
- Glycine, N-L-prolyl- Synonym
- L-Prolylglycine Synonym
- 45: PN: WO03052099 PAGE: 84 claimed protein Synonym
- NSC 89175 Synonym
- 103: PN: EP2161028 PAGE: 10 claimed protein Synonym
- 1: PN: KR20100018632 PAGE: 3 claimed protein Synonym
- 2: PN: WO2010117786 PAGE: 166 claimed protein Synonym
- 6: PN: WO2014063098 TABLE: 5 claimed protein Synonym
- 42: PN: US20130123467 SEQID: 47 claimed protein Synonym
- 19: PN: WO2015153838 PAGE: 89 claimed sequence Synonym
- 84: PN: WO2017078631 PAGE: 50 claimed protein Synonym
- 3: PN: US20180142240 PAGE: 82 claimed sequence Synonym
- 2: PN: CN108148117 PAGE: 2 claimed sequence Synonym
- 8: PN: JP2019112401 FIGURE: 2 claimed sequence Synonym
- 2-[[(2S)-Pyrrolidin-1-ium-2-carbonyl]amino]acetate Synonym
- 2-[(2S)-Pyrrolidin-2-ylformamido]acetic acid Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 172.18 g/mol | CAS Common Chemistry |
| 172.18399999999997 g/mol | RDKit | |
| 172.184 g/mol | RDKit | |
| Canonical SMILES | O=C(O)CNC(=O)C1NCCC1 | CAS Common Chemistry |
| InChI | InChI=1S/C7H12N2O3/c10-6(11)4-9-7(12)5-2-1-3-8-5/h5,8H,1-4H2,(H,9,12)(H,10,11)/t5-/m0/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=RNKSNIBMTUYWSH-YFKPBYRVSA-N | CAS Common Chemistry |
| Melting Point | 236 °C | CAS Common Chemistry |
| Name | L-Prolylglycine | CAS Common Chemistry |
| Heavy Atom Count | 12 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 3 | RDKit |
| Rotatable Bonds | 3 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 81.92 Ų | RDKit |
| LogP | -0.22050000000000008 | RDKit |
| -0.2205 | RDKit | |
| Molar Refractivity | 43.59130000000002 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.7143 | RDKit |
| 0.71 | chempirical lib | |
| Exact Mass | 172.084792244 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
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.
External Resources
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MW = 172.18 g/mol. Edit any field — others recompute live.
