An official website of the United States government

2-Amino-3-methylbutanoic acid;pyrrolidine-2-carboxylic acid

PubChem CID
66603933
Structure
2-Amino-3-methylbutanoic acid;pyrrolidine-2-carboxylic acid_small.png
Molecular Formula
Synonyms
SCHEMBL137916
Molecular Weight
347.41 g/mol
Computed by PubChem 2.1 (PubChem release 2021.05.07)
Dates
  • Create:
    2012-11-30
  • Modify:
    2025-01-11

1 Structures

1.1 2D Structure

Chemical Structure Depiction
2-Amino-3-methylbutanoic acid;pyrrolidine-2-carboxylic acid.png

1.2 3D Status

Conformer generation is disallowed since mixture or salt

2 Biologic Description

SVG Image
SVG Image
IUPAC Condensed
H-DL-Val-OH.H-DL-Pro-OH.H-DL-Pro-OH
PLN
H-V-OH.H-P-OH.H-P-OH
HELM
PEPTIDE1{(V,[dV])}|PEPTIDE2{(P,[dP])}|PEPTIDE3{(P,[dP])}$$$$V2.0
IUPAC
DL-valine compound with DL-proline compound with DL-proline

3 Names and Identifiers

3.1 Computed Descriptors

3.1.1 IUPAC Name

2-amino-3-methylbutanoic acid;pyrrolidine-2-carboxylic acid
Computed by LexiChem 2.6.6 (PubChem release 2019.06.18)

3.1.2 InChI

InChI=1S/2C5H9NO2.C5H11NO2/c2*7-5(8)4-2-1-3-6-4;1-3(2)4(6)5(7)8/h2*4,6H,1-3H2,(H,7,8);3-4H,6H2,1-2H3,(H,7,8)
Computed by InChI 1.0.5 (PubChem release 2019.06.18)

3.1.3 InChIKey

QPVZPIFDHFXEID-UHFFFAOYSA-N
Computed by InChI 1.0.5 (PubChem release 2019.06.18)

3.1.4 SMILES

CC(C)C(C(=O)O)N.C1CC(NC1)C(=O)O.C1CC(NC1)C(=O)O
Computed by OEChem 2.3.0 (PubChem release 2024.12.12)

3.2 Molecular Formula

C15H29N3O6
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
347.41 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
4
Reference
Computed by Cactvs 3.4.6.11 (PubChem release 2019.06.18)
Property Name
Exact Mass
Property Value
347.20563565 Da
Reference
Computed by PubChem 2.1 (PubChem release 2021.05.07)
Property Name
Monoisotopic Mass
Property Value
347.20563565 Da
Reference
Computed by PubChem 2.1 (PubChem release 2021.05.07)
Property Name
Topological Polar Surface Area
Property Value
162 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
193
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
0
Reference
Computed by PubChem
Property Name
Undefined Atom Stereocenter Count
Property Value
3
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