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(2S)-2-[[2-[[(2S)-pyrrolidine-2-carbonyl]amino]acetyl]amino]propanoic Acid

PubChem CID
445834
Structure
(2S)-2-[[2-[[(2S)-pyrrolidine-2-carbonyl]amino]acetyl]amino]propanoic Acid_small.png
(2S)-2-[[2-[[(2S)-pyrrolidine-2-carbonyl]amino]acetyl]amino]propanoic Acid_3D_Structure.png
Molecular Formula
Synonyms
  • Pro-Gly-Ala
  • Prolyl-glycyl-alanine
  • L-Prolyl-glycyl-L-alanine
  • (2S)-2-[[2-[[(2S)-pyrrolidine-2-carbonyl]amino]acetyl]amino]propanoic Acid
  • CHEBI:162297
Molecular Weight
243.26 g/mol
Computed by PubChem 2.1 (PubChem release 2021.05.07)
Dates
  • Create:
    2005-06-24
  • Modify:
    2025-01-25
Description
Pro-Gly-Ala is an oligopeptide.

1 Structures

1.1 2D Structure

Chemical Structure Depiction
(2S)-2-[[2-[[(2S)-pyrrolidine-2-carbonyl]amino]acetyl]amino]propanoic Acid.png

1.2 3D Conformer

2 Biologic Description

SVG Image
SVG Image
IUPAC Condensed
H-Pro-Gly-Ala-OH
Sequence
PGA
PLN
H-PGA-OH
HELM
PEPTIDE1{P.G.A}$$$$
IUPAC
L-prolyl-glycyl-L-alanine

3 Names and Identifiers

3.1 Computed Descriptors

3.1.1 IUPAC Name

(2S)-2-[[2-[[(2S)-pyrrolidine-2-carbonyl]amino]acetyl]amino]propanoic acid
Computed by LexiChem 2.6.6 (PubChem release 2019.06.18)

3.1.2 InChI

InChI=1S/C10H17N3O4/c1-6(10(16)17)13-8(14)5-12-9(15)7-3-2-4-11-7/h6-7,11H,2-5H2,1H3,(H,12,15)(H,13,14)(H,16,17)/t6-,7-/m0/s1
Computed by InChI 1.0.5 (PubChem release 2019.06.18)

3.1.3 InChIKey

CLNJSLSHKJECME-BQBZGAKWSA-N
Computed by InChI 1.0.5 (PubChem release 2019.06.18)

3.1.4 SMILES

C[C@@H](C(=O)O)NC(=O)CNC(=O)[C@@H]1CCCN1
Computed by OEChem 2.3.0 (PubChem release 2024.12.12)

3.2 Molecular Formula

C10H17N3O4
Computed by PubChem 2.1 (PubChem release 2019.06.18)

3.3 Other Identifiers

3.3.1 ChEBI ID

3.3.2 Metabolomics Workbench ID

3.3.3 Wikidata

3.4 Synonyms

3.4.1 Depositor-Supplied Synonyms

4 Chemical and Physical Properties

4.1 Computed Properties

Property Name
Molecular Weight
Property Value
243.26 g/mol
Reference
Computed by PubChem 2.1 (PubChem release 2021.05.07)
Property Name
XLogP3-AA
Property Value
-3.3
Reference
Computed by XLogP3 3.0 (PubChem release 2019.06.18)
Property Name
Hydrogen Bond Donor Count
Property Value
4
Reference
Computed by Cactvs 3.4.6.11 (PubChem release 2019.06.18)
Property Name
Hydrogen Bond Acceptor Count
Property Value
5
Reference
Computed by Cactvs 3.4.6.11 (PubChem release 2019.06.18)
Property Name
Rotatable Bond Count
Property Value
5
Reference
Computed by Cactvs 3.4.6.11 (PubChem release 2019.06.18)
Property Name
Exact Mass
Property Value
243.12190603 Da
Reference
Computed by PubChem 2.1 (PubChem release 2021.05.07)
Property Name
Monoisotopic Mass
Property Value
243.12190603 Da
Reference
Computed by PubChem 2.1 (PubChem release 2021.05.07)
Property Name
Topological Polar Surface Area
Property Value
108 Ų
Reference
Computed by Cactvs 3.4.6.11 (PubChem release 2019.06.18)
Property Name
Heavy Atom Count
Property Value
17
Reference
Computed by PubChem
Property Name
Formal Charge
Property Value
0
Reference
Computed by PubChem
Property Name
Complexity
Property Value
319
Reference
Computed by Cactvs 3.4.6.11 (PubChem release 2019.06.18)
Property Name
Isotope Atom Count
Property Value
0
Reference
Computed by PubChem
Property Name
Defined Atom Stereocenter Count
Property Value
2
Reference
Computed by PubChem
Property Name
Undefined Atom Stereocenter Count
Property Value
0
Reference
Computed by PubChem
Property Name
Defined Bond Stereocenter Count
Property Value
0
Reference
Computed by PubChem
Property Name
Undefined Bond Stereocenter Count
Property Value
0
Reference
Computed by PubChem
Property Name
Covalently-Bonded Unit Count
Property Value
1
Reference
Computed by PubChem
Property Name
Compound Is Canonicalized
Property Value
Yes
Reference
Computed by PubChem (release 2011.04.04)

6 Literature

6.1 Chemical Co-Occurrences in Literature

6.2 Chemical-Gene Co-Occurrences in Literature

6.3 Chemical-Disease Co-Occurrences in Literature

7 Patents

7.1 Depositor-Supplied Patent Identifiers

8 Interactions and Pathways

8.1 Protein Bound 3D Structures

9 Classification

9.1 ChEBI Ontology

9.2 MolGenie Organic Chemistry Ontology

10 Information Sources

CONTENTS