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L-Pyroglutamic Acid
CAS: 98-79-3 | C5H7NO3
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
98-79-3
Molecular Formula:
C5H7NO3
Molecular Weight:
129.115 g/mol
Names and Synonyms:
L-Pyroglutamic Acid
VLS 3000-01
Take Off Booster
L-Pyroglutamine
Pyroglutamine
(S)-5-Oxo-1H-pyrrolidine-2-carboxylic acid
L-(-)-Pyroglutamic acid
(S)-5-Oxoproline
PCA 50
(2S)-5-Oxopyrrolidine-2-carboxylic acid
NSC 143034
Oxopyrrolidinecarboxylic acid
2-Oxopyrrolidine-5(S)-carboxylic acid
Pidolidone
(S)-2-Pyrrolidone-5-carboxylic acid
(S)-(-)-2-Pyrrolidone-5-carboxylic acid
(5S)-2-Oxopyrrolidine-5-carboxylic acid
(-)-2-Pyrrolidone-5-carboxylic acid
Pidolic acid
(S)-5-Oxo-2-pyrrolidinecarboxylic acid
(S)-Pyroglutamic acid
L-Glutiminic acid
L-Glutimic acid
2-L-Pyrrolidone-5-carboxylic acid
Ajidew A 100
PCA
L-Glutamic acid, γ-lactam
5-Carboxy-2-pyrrolidinone
L-5-Oxo-2-pyrrolidinecarboxylic acid
5-Pyrrolidinone-2-carboxylic acid
L-2-Pyrrolidone-5-carboxylic acid
Pyrrolidone-5-carboxylic acid
Pyrrolidonecarboxylic acid
5-Oxoproline
Pyrrolidinonecarboxylic acid
Oxoproline
Pyroglutamic acid
2-Pyrrolidinone-5-carboxylic acid
(S)-(-)-γ-Butyrolactam-γ-carboxylic acid
Glutiminic acid
Glutimic acid
(-)-Pyroglutamic acid
L-5-Oxoproline
L-Pyrrolidinonecarboxylic acid
L-Pyrrolidonecarboxylic acid
L-Pyroglutamic acid
L-5-Carboxy-2-pyrrolidinone
5-Oxo-L-proline
Proline, 5-oxo-, L-
L-Proline, 5-oxo-
Identifiers:
SMILES:
O=C(O)[C@@H]1CCC(O)=N1
InChI:
InChI=1S/C5H7NO3/c7-4-2-1-3(6-4)5(8)9/h3H,1-2H2,(H,6,7)(H,8,9)/t3-/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
Physical Properties
| Property | Value | Source |
|---|---|---|
| molecular_mass | 129.12 g/mol | Legacy Database |
| cas-canonical-smile | O=C(O)C1NC(=O)CC1 None | Legacy Database |
| cas-inchi | InChI=1S/C5H7NO3/c7-4-2-1-3(6-4)5(8)9/h3H,1-2H2,(H,6,7)(H,8,9)/t3-/m0/s1 None | Legacy Database |
| cas-inchi-key | InChIKey=ODHCTXKNWHHXJC-VKHMYHEASA-N None | Legacy Database |
| cas-melting-point | 184.7 °C None | Legacy Database |
| cas-name | L-Pyroglutamic acid None | Legacy Database |
| LogP | 0.18990000000000012 | RDKit |
Molecular
| Property | Value | Source |
|---|---|---|
| Molecular Weight | 129.115 g/mol | RDKit |
Exact
| Property | Value | Source |
|---|---|---|
| Exact Molecular Weight | 129.042593084 g/mol | RDKit |
Heavy
| Property | Value | Source |
|---|---|---|
| Heavy Atom Count | 9 count | RDKit |
Hydrogen
| Property | Value | Source |
|---|---|---|
| Hydrogen Bond Acceptors | 2 count | RDKit |
| Hydrogen Bond Donors | 2 count | RDKit |
Rotatable
| Property | Value | Source |
|---|---|---|
| Rotatable Bonds | 1 count | RDKit |
Aromatic
| Property | Value | Source |
|---|---|---|
| Aromatic Ring Count | 0 count | RDKit |
Topological
| Property | Value | Source |
|---|---|---|
| Topological Polar Surface Area | 69.89 Ų | RDKit |
Molar
| Property | Value | Source |
|---|---|---|
| Molar Refractivity | 30.72159999999999 | RDKit |
