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L-Pyroglutamic Acid

CAS: 98-79-3 | C5H7NO3

2D Structure

3D Structure

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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.

External Resources

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

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