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2-[Cyclopropyl-(1-oxo-1-pyrrolidin-1-ylpropan-2-yl)amino]acetic acid

PubChem CID
54945065
Structure
2-[Cyclopropyl-(1-oxo-1-pyrrolidin-1-ylpropan-2-yl)amino]acetic acid_small.png
2-[Cyclopropyl-(1-oxo-1-pyrrolidin-1-ylpropan-2-yl)amino]acetic acid_3D_Structure.png
Molecular Formula
Synonyms
AKOS005948343
Molecular Weight
240.30 g/mol
Computed by PubChem 2.2 (PubChem release 2024.11.20)
Dates
  • Create:
    2012-01-24
  • Modify:
    2025-01-18

1 Structures

1.1 2D Structure

Chemical Structure Depiction
2-[Cyclopropyl-(1-oxo-1-pyrrolidin-1-ylpropan-2-yl)amino]acetic acid.png

1.2 3D Conformer

2 Biologic Description

SVG Image
SVG Image
IUPAC Condensed
HOCOCH2-DL-N(cPr)Ala-pyrrolidide
Sequence
A

3 Names and Identifiers

3.1 Computed Descriptors

3.1.1 IUPAC Name

2-[cyclopropyl-(1-oxo-1-pyrrolidin-1-ylpropan-2-yl)amino]acetic acid
Computed by Lexichem TK 2.7.0 (PubChem release 2024.11.20)

3.1.2 InChI

InChI=1S/C12H20N2O3/c1-9(12(17)13-6-2-3-7-13)14(8-11(15)16)10-4-5-10/h9-10H,2-8H2,1H3,(H,15,16)
Computed by InChI 1.07.0 (PubChem release 2024.11.20)

3.1.3 InChIKey

IDMZZGDAGVEJLO-UHFFFAOYSA-N
Computed by InChI 1.07.0 (PubChem release 2024.11.20)

3.1.4 SMILES

CC(C(=O)N1CCCC1)N(CC(=O)O)C2CC2
Computed by OEChem 2.3.0 (PubChem release 2024.12.12)

3.2 Molecular Formula

C12H20N2O3
Computed by PubChem 2.2 (PubChem release 2024.11.20)

3.3 Synonyms

3.3.1 Depositor-Supplied Synonyms

4 Chemical and Physical Properties

4.1 Computed Properties

Property Name
Molecular Weight
Property Value
240.30 g/mol
Reference
Computed by PubChem 2.2 (PubChem release 2024.11.20)
Property Name
XLogP3-AA
Property Value
-1.4
Reference
Computed by XLogP3 3.0 (PubChem release 2024.11.20)
Property Name
Hydrogen Bond Donor Count
Property Value
1
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2024.11.20)
Property Name
Hydrogen Bond Acceptor Count
Property Value
4
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2024.11.20)
Property Name
Rotatable Bond Count
Property Value
5
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2024.11.20)
Property Name
Exact Mass
Property Value
240.14739250 Da
Reference
Computed by PubChem 2.2 (PubChem release 2024.11.20)
Property Name
Monoisotopic Mass
Property Value
240.14739250 Da
Reference
Computed by PubChem 2.2 (PubChem release 2024.11.20)
Property Name
Topological Polar Surface Area
Property Value
60.9 Ų
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2024.11.20)
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
309
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2024.11.20)
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
1
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 2019.01.04)

6 Chemical Vendors

7 Information Sources

CONTENTS