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Propyl 2-(furan-2-ylformamido)propanoate

PubChem CID
6421675
Structure
Propyl 2-(furan-2-ylformamido)propanoate_small.png
Propyl 2-(furan-2-ylformamido)propanoate_3D_Structure.png
Molecular Formula
Synonyms
  • propyl 2-(furan-2-ylformamido)propanoate
  • l-Alanine, N-(2-furoyl)-, propyl ester
  • URGGCTHQLWPHOL-UHFFFAOYSA-N
  • AKOS017265885
Molecular Weight
225.24 g/mol
Computed by PubChem 2.1 (PubChem release 2021.05.07)
Dates
  • Create:
    2006-04-28
  • Modify:
    2024-12-07

1 Structures

1.1 2D Structure

Chemical Structure Depiction
Propyl 2-(furan-2-ylformamido)propanoate.png

1.2 3D Conformer

2 Biologic Description

SVG Image
SVG Image
IUPAC Condensed
fur-2-oyl-DL-Ala-OPr
Sequence
A
IUPAC
N-fur-2-oyl-DL-alanine propyl ester

3 Names and Identifiers

3.1 Computed Descriptors

3.1.1 IUPAC Name

propyl 2-(furan-2-carbonylamino)propanoate
Computed by LexiChem 2.6.6 (PubChem release 2019.06.18)

3.1.2 InChI

InChI=1S/C11H15NO4/c1-3-6-16-11(14)8(2)12-10(13)9-5-4-7-15-9/h4-5,7-8H,3,6H2,1-2H3,(H,12,13)
Computed by InChI 1.0.5 (PubChem release 2019.06.18)

3.1.3 InChIKey

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

3.1.4 SMILES

CCCOC(=O)C(C)NC(=O)C1=CC=CO1
Computed by OEChem 2.1.5 (PubChem release 2019.06.18)

3.2 Molecular Formula

C11H15NO4
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
225.24 g/mol
Reference
Computed by PubChem 2.1 (PubChem release 2021.05.07)
Property Name
XLogP3-AA
Property Value
1.8
Reference
Computed by XLogP3 3.0 (PubChem release 2019.06.18)
Property Name
Hydrogen Bond Donor Count
Property Value
1
Reference
Computed by Cactvs 3.4.6.11 (PubChem release 2019.06.18)
Property Name
Hydrogen Bond Acceptor Count
Property Value
4
Reference
Computed by Cactvs 3.4.6.11 (PubChem release 2019.06.18)
Property Name
Rotatable Bond Count
Property Value
6
Reference
Computed by Cactvs 3.4.6.11 (PubChem release 2019.06.18)
Property Name
Exact Mass
Property Value
225.10010796 Da
Reference
Computed by PubChem 2.1 (PubChem release 2021.05.07)
Property Name
Monoisotopic Mass
Property Value
225.10010796 Da
Reference
Computed by PubChem 2.1 (PubChem release 2021.05.07)
Property Name
Topological Polar Surface Area
Property Value
68.5Ų
Reference
Computed by Cactvs 3.4.6.11 (PubChem release 2019.06.18)
Property Name
Heavy Atom Count
Property Value
16
Reference
Computed by PubChem
Property Name
Formal Charge
Property Value
0
Reference
Computed by PubChem
Property Name
Complexity
Property Value
254
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
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)

5 Spectral Information

5.1 Mass Spectrometry

5.1.1 GC-MS

NIST Number
314281
Library
Main library
Total Peaks
48
m/z Top Peak
95
m/z 2nd Highest
138
m/z 3rd Highest
139
Thumbnail
Thumbnail

7 Chemical Vendors

8 Information Sources

  1. NIST Mass Spectrometry Data Center
    LICENSE
    Data covered by the Standard Reference Data Act of 1968 as amended.
    https://www.nist.gov/srd/public-law
    l-Alanine, N-(2-furoyl)-, propyl ester
    http://www.nist.gov/srd/nist1a.cfm
  2. PubChem
CONTENTS