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Pro-Thr-Glu

PubChem CID
145457588
Structure
Pro-Thr-Glu_small.png
Pro-Thr-Glu_3D_Structure.png
Molecular Formula
Synonyms
  • Pro-Thr-Glu
  • Prolyl-threonyl-glutamic acid
  • CHEBI:162669
  • L-Prolyl-L-threonyl-L-glutamic acid
  • (2S)-2-[[(2S,3R)-3-hydroxy-2-[[(2S)-pyrrolidine-2-carbonyl]amino]butanoyl]amino]pentanedioic acid
Molecular Weight
345.35 g/mol
Computed by PubChem 2.1 (PubChem release 2021.05.07)
Dates
  • Create:
    2019-12-12
  • Modify:
    2024-12-07
Description
Pro-Thr-Glu is a peptide.

1 Structures

1.1 2D Structure

Chemical Structure Depiction
Pro-Thr-Glu.png

1.2 3D Conformer

2 Biologic Description

SVG Image
SVG Image
IUPAC Condensed
H-Pro-Thr-Glu-OH
Sequence
PTE
PLN
H-PTE-OH
HELM
PEPTIDE1{P.T.E}$$$$
IUPAC
L-prolyl-L-threonyl-L-glutamic acid

3 Names and Identifiers

3.1 Computed Descriptors

3.1.1 IUPAC Name

(2S)-2-[[(2S,3R)-3-hydroxy-2-[[(2S)-pyrrolidine-2-carbonyl]amino]butanoyl]amino]pentanedioic acid
Computed by LexiChem 2.6.6 (PubChem release 2019.06.18)

3.1.2 InChI

InChI=1S/C14H23N3O7/c1-7(18)11(17-12(21)8-3-2-6-15-8)13(22)16-9(14(23)24)4-5-10(19)20/h7-9,11,15,18H,2-6H2,1H3,(H,16,22)(H,17,21)(H,19,20)(H,23,24)/t7-,8+,9+,11+/m1/s1
Computed by InChI 1.0.5 (PubChem release 2019.06.18)

3.1.3 InChIKey

IURWWZYKYPEANQ-HJGDQZAQSA-N
Computed by InChI 1.0.5 (PubChem release 2019.06.18)

3.1.4 SMILES

C[C@H]([C@@H](C(=O)N[C@@H](CCC(=O)O)C(=O)O)NC(=O)[C@@H]1CCCN1)O
Computed by OEChem 2.1.5 (PubChem release 2019.06.18)

3.2 Molecular Formula

C14H23N3O7
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
345.35 g/mol
Reference
Computed by PubChem 2.1 (PubChem release 2021.05.07)
Property Name
XLogP3
Property Value
-5.4
Reference
Computed by XLogP3 3.0 (PubChem release 2019.06.18)
Property Name
Hydrogen Bond Donor Count
Property Value
6
Reference
Computed by Cactvs 3.4.6.11 (PubChem release 2019.06.18)
Property Name
Hydrogen Bond Acceptor Count
Property Value
8
Reference
Computed by Cactvs 3.4.6.11 (PubChem release 2019.06.18)
Property Name
Rotatable Bond Count
Property Value
9
Reference
Computed by Cactvs 3.4.6.11 (PubChem release 2019.06.18)
Property Name
Exact Mass
Property Value
345.15360008 Da
Reference
Computed by PubChem 2.1 (PubChem release 2021.05.07)
Property Name
Monoisotopic Mass
Property Value
345.15360008 Da
Reference
Computed by PubChem 2.1 (PubChem release 2021.05.07)
Property Name
Topological Polar Surface Area
Property Value
165Ų
Reference
Computed by Cactvs 3.4.6.11 (PubChem release 2019.06.18)
Property Name
Heavy Atom Count
Property Value
24
Reference
Computed by PubChem
Property Name
Formal Charge
Property Value
0
Reference
Computed by PubChem
Property Name
Complexity
Property Value
497
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
4
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 2019.06.18)

6 Patents

6.1 Depositor-Supplied Patent Identifiers

7 Classification

7.1 ChEBI Ontology

7.2 MolGenie Organic Chemistry Ontology

8 Information Sources

CONTENTS