An official website of the United States government

(9H-Fluoren-9-yl)methyl decyl(2-oxoethyl)carbamate

PubChem CID
10070832
Structure
(9H-Fluoren-9-yl)methyl decyl(2-oxoethyl)carbamate_small.png
(9H-Fluoren-9-yl)methyl decyl(2-oxoethyl)carbamate_3D_Structure.png
Molecular Formula
Synonyms
  • (9H-Fluoren-9-yl)methyl decyl(2-oxoethyl)carbamate
  • 239088-22-3
  • 9H-fluoren-9-ylmethyl N-decyl-N-(2-oxoethyl)carbamate
  • 2-[N-(9-Fluorenylmethoxycarbonyl)-N-decylamino]ethanal
  • N-Decyl-N-(2-oxoethyl)-9H-fluoren-9-ylmethyl Ester; Decyl(2-oxoethyl)-carbamic Acid 9H-Fluoren-9-ylmethyl Ester
Molecular Weight
421.6 g/mol
Computed by PubChem 2.2 (PubChem release 2024.11.20)
Dates
  • Create:
    2006-10-25
  • Modify:
    2025-01-25

1 Structures

1.1 2D Structure

Chemical Structure Depiction
(9H-Fluoren-9-yl)methyl decyl(2-oxoethyl)carbamate.png

1.2 3D Conformer

2 Biologic Description

SVG Image
SVG Image
IUPAC Condensed
Fmoc-N(decyl)Gly-al
Sequence
G
HELM
PEPTIDE1{[fmoc].[*N(CCCCCCCCCC)CC=O |$_R1;;;;;;;;;;;;;;$|]}$$$$
IUPAC
N-(fluorenylmethoxycarbonyl)-N-decyl-glycinal

3 Names and Identifiers

3.1 Computed Descriptors

3.1.1 IUPAC Name

9H-fluoren-9-ylmethyl N-decyl-N-(2-oxoethyl)carbamate
Computed by Lexichem TK 2.7.0 (PubChem release 2024.11.20)

3.1.2 InChI

InChI=1S/C27H35NO3/c1-2-3-4-5-6-7-8-13-18-28(19-20-29)27(30)31-21-26-24-16-11-9-14-22(24)23-15-10-12-17-25(23)26/h9-12,14-17,20,26H,2-8,13,18-19,21H2,1H3
Computed by InChI 1.07.0 (PubChem release 2024.11.20)

3.1.3 InChIKey

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

3.1.4 SMILES

CCCCCCCCCCN(CC=O)C(=O)OCC1C2=CC=CC=C2C3=CC=CC=C13
Computed by OEChem 2.3.0 (PubChem release 2024.12.12)

3.2 Molecular Formula

C27H35NO3
Computed by PubChem 2.2 (PubChem release 2024.11.20)

3.3 Other Identifiers

3.3.1 CAS

3.3.2 DSSTox Substance ID

3.3.3 Wikidata

3.4 Synonyms

3.4.1 Depositor-Supplied Synonyms

4 Chemical and Physical Properties

4.1 Computed Properties

Property Name
Molecular Weight
Property Value
421.6 g/mol
Reference
Computed by PubChem 2.2 (PubChem release 2024.11.20)
Property Name
XLogP3-AA
Property Value
7.3
Reference
Computed by XLogP3 3.0 (PubChem release 2024.11.20)
Property Name
Hydrogen Bond Donor Count
Property Value
0
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2024.11.20)
Property Name
Hydrogen Bond Acceptor Count
Property Value
3
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2024.11.20)
Property Name
Rotatable Bond Count
Property Value
14
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2024.11.20)
Property Name
Exact Mass
Property Value
421.26169398 Da
Reference
Computed by PubChem 2.2 (PubChem release 2024.11.20)
Property Name
Monoisotopic Mass
Property Value
421.26169398 Da
Reference
Computed by PubChem 2.2 (PubChem release 2024.11.20)
Property Name
Topological Polar Surface Area
Property Value
46.6 Ų
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2024.11.20)
Property Name
Heavy Atom Count
Property Value
31
Reference
Computed by PubChem
Property Name
Formal Charge
Property Value
0
Reference
Computed by PubChem
Property Name
Complexity
Property Value
515
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
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 2021.10.14)

6 Chemical Vendors

7 Literature

7.1 Consolidated References

7.2 Thieme References

7.3 Chemical Co-Occurrences in Literature

8 Patents

8.1 Depositor-Supplied Patent Identifiers

8.2 WIPO PATENTSCOPE

8.3 Chemical Co-Occurrences in Patents

8.4 Chemical-Disease Co-Occurrences in Patents

8.5 Chemical-Gene Co-Occurrences in Patents

9 Classification

9.1 MolGenie Organic Chemistry Ontology

10 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/
    9H-Fluoren-9-ylmethyl N-decyl-N-(2-oxoethyl)carbamate
    https://commonchemistry.cas.org/detail?cas_rn=239088-22-3
  2. EPA DSSTox
    (9H-Fluoren-9-yl)methyl decyl(2-oxoethyl)carbamate
    https://comptox.epa.gov/dashboard/DTXSID70435163
  3. Thieme Chemistry
    LICENSE
    The Thieme Chemistry contribution within PubChem is provided under a CC-BY-NC-ND 4.0 license, unless otherwise stated.
    https://creativecommons.org/licenses/by-nc-nd/4.0/
  4. Wikidata
    (9H-Fluoren-9-yl)methyl decyl(2-oxoethyl)carbamate
    https://www.wikidata.org/wiki/Q72478826
  5. PubChem
  6. MolGenie
    MolGenie Organic Chemistry Ontology
    https://github.com/MolGenie/ontology/
  7. PATENTSCOPE (WIPO)
CONTENTS