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CID 66692159

PubChem CID
66692159
Structure
CID 66692159_small.png
CID 66692159_3D_Structure.png
Molecular Formula
Synonyms
SCHEMBL458825
Molecular Weight
345.39 g/mol
Computed by PubChem 2.1 (PubChem release 2021.05.07)
Parent Compound
Dates
  • Create:
    2012-11-30
  • Modify:
    2025-01-11

1 Structures

1.1 2D Structure

Chemical Structure Depiction
CID 66692159.png

1.2 3D Conformer

3D Conformer of Parent

2 Biologic Description

SVG Image
SVG Image
IUPAC Condensed
H-Pro-OH.H-Pro-OH.H-Pro-OH
PLN
H-P-OH.H-P-OH.H-P-OH
HELM
PEPTIDE1{P}|PEPTIDE2{P}|PEPTIDE3{P}$$$$
IUPAC
L-proline compound with L-proline compound with L-proline

3 Names and Identifiers

3.1 Computed Descriptors

3.1.1 IUPAC Name

(2S)-pyrrolidine-2-carboxylic acid
Computed by LexiChem 2.6.6 (PubChem release 2019.06.18)

3.1.2 InChI

InChI=1S/3C5H9NO2/c3*7-5(8)4-2-1-3-6-4/h3*4,6H,1-3H2,(H,7,8)/t3*4-/m000/s1
Computed by InChI 1.0.5 (PubChem release 2019.06.18)

3.1.3 InChIKey

FXOPDDJMUJWNOR-MOBQZEGBSA-N
Computed by InChI 1.0.5 (PubChem release 2019.06.18)

3.1.4 SMILES

C1C[C@H](NC1)C(=O)O.C1C[C@H](NC1)C(=O)O.C1C[C@H](NC1)C(=O)O
Computed by OEChem 2.3.0 (PubChem release 2024.12.12)

3.2 Molecular Formula

C15H27N3O6
Computed by PubChem 2.1 (PubChem release 2019.06.18)

3.3 Synonyms

3.3.1 Depositor-Supplied Synonyms

4 Chemical and Physical Properties

4.1 Computed Properties

Property Name
Molecular Weight
Property Value
345.39 g/mol
Reference
Computed by PubChem 2.1 (PubChem release 2021.05.07)
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
9
Reference
Computed by Cactvs 3.4.6.11 (PubChem release 2019.06.18)
Property Name
Rotatable Bond Count
Property Value
3
Reference
Computed by Cactvs 3.4.6.11 (PubChem release 2019.06.18)
Property Name
Exact Mass
Property Value
345.18998559 Da
Reference
Computed by PubChem 2.1 (PubChem release 2021.05.07)
Property Name
Monoisotopic Mass
Property Value
345.18998559 Da
Reference
Computed by PubChem 2.1 (PubChem release 2021.05.07)
Property Name
Topological Polar Surface Area
Property Value
148 Ų
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
103
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
3
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
3
Reference
Computed by PubChem
Property Name
Compound Is Canonicalized
Property Value
Yes
Reference
Computed by PubChem (release 2019.01.04)

6 Patents

6.1 Depositor-Supplied Patent Identifiers

7 Information Sources

CONTENTS