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Ac-Gly-Pro-AFC

PubChem CID
25108522
Structure
Ac-Gly-Pro-AFC_small.png
Ac-Gly-Pro-AFC_3D_Structure.png
Molecular Formula
Synonyms
  • Ac-Gly-Pro-AFC
  • 886993-02-8
  • (2S)-1-(2-ACETAMIDOACETYL)-N-[2-OXO-4-(TRIFLUOROMETHYL)CHROMEN-7-YL]PYRROLIDINE-2-CARBOXAMIDE
  • MFCD11975037
  • DTXSID901133586
Molecular Weight
425.4 g/mol
Computed by PubChem 2.1 (PubChem release 2021.05.07)
Dates
  • Create:
    2008-12-29
  • Modify:
    2025-01-18

1 Structures

1.1 2D Structure

Chemical Structure Depiction
Ac-Gly-Pro-AFC.png

1.2 3D Conformer

2 Biologic Description

SVG Image
SVG Image
Sequence
GP

3 Names and Identifiers

3.1 Computed Descriptors

3.1.1 IUPAC Name

(2S)-1-(2-acetamidoacetyl)-N-[2-oxo-4-(trifluoromethyl)chromen-7-yl]pyrrolidine-2-carboxamide
Computed by Lexichem TK 2.7.0 (PubChem release 2021.05.07)

3.1.2 InChI

InChI=1S/C19H18F3N3O5/c1-10(26)23-9-16(27)25-6-2-3-14(25)18(29)24-11-4-5-12-13(19(20,21)22)8-17(28)30-15(12)7-11/h4-5,7-8,14H,2-3,6,9H2,1H3,(H,23,26)(H,24,29)/t14-/m0/s1
Computed by InChI 1.0.6 (PubChem release 2021.05.07)

3.1.3 InChIKey

SKKLIRUAUNZTRY-AWEZNQCLSA-N
Computed by InChI 1.0.6 (PubChem release 2021.05.07)

3.1.4 SMILES

CC(=O)NCC(=O)N1CCC[C@H]1C(=O)NC2=CC3=C(C=C2)C(=CC(=O)O3)C(F)(F)F
Computed by OEChem 2.3.0 (PubChem release 2024.12.12)

3.2 Molecular Formula

C19H18F3N3O5
Computed by PubChem 2.1 (PubChem release 2021.05.07)

3.3 Other Identifiers

3.3.1 CAS

3.3.2 DSSTox Substance ID

3.4 Synonyms

3.4.1 Depositor-Supplied Synonyms

4 Chemical and Physical Properties

4.1 Computed Properties

Property Name
Molecular Weight
Property Value
425.4 g/mol
Reference
Computed by PubChem 2.1 (PubChem release 2021.05.07)
Property Name
XLogP3-AA
Property Value
0.9
Reference
Computed by XLogP3 3.0 (PubChem release 2021.05.07)
Property Name
Hydrogen Bond Donor Count
Property Value
2
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.05.07)
Property Name
Hydrogen Bond Acceptor Count
Property Value
8
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.05.07)
Property Name
Rotatable Bond Count
Property Value
4
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.05.07)
Property Name
Exact Mass
Property Value
425.11985517 Da
Reference
Computed by PubChem 2.1 (PubChem release 2021.05.07)
Property Name
Monoisotopic Mass
Property Value
425.11985517 Da
Reference
Computed by PubChem 2.1 (PubChem release 2021.05.07)
Property Name
Topological Polar Surface Area
Property Value
105 Ų
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.05.07)
Property Name
Heavy Atom Count
Property Value
30
Reference
Computed by PubChem
Property Name
Formal Charge
Property Value
0
Reference
Computed by PubChem
Property Name
Complexity
Property Value
767
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.05.07)
Property Name
Isotope Atom Count
Property Value
0
Reference
Computed by PubChem
Property Name
Defined Atom Stereocenter Count
Property Value
1
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 2011.04.04)

6 Chemical Vendors

7 Classification

7.1 PFAS and Fluorinated Organic Compounds in PubChem

8 Information Sources

  1. CAS Common Chemistry
    LICENSE
    The data from CAS Common Chemistry is provided under a CC-BY-NC 4.0 license, unless otherwise stated.
    https://creativecommons.org/licenses/by-nc/4.0/
    L-Prolinamide, N-acetylglycyl-N-[2-oxo-4-(trifluoromethyl)-2H-1-benzopyran-7-yl]-
    https://commonchemistry.cas.org/detail?cas_rn=886993-02-8
  2. EPA DSSTox
    L-Prolinamide, N-acetylglycyl-N-[2-oxo-4-(trifluoromethyl)-2H-1-benzopyran-7-yl]-
    https://comptox.epa.gov/dashboard/DTXSID901133586
  3. PubChem
CONTENTS