An official website of the United States government

(1S,2S)-1-amino-2-ethylcyclopropanecarboxylic acid

PubChem CID
10942445
Structure
(1S,2S)-1-amino-2-ethylcyclopropanecarboxylic acid_small.png
(1S,2S)-1-amino-2-ethylcyclopropanecarboxylic acid_3D_Structure.png
Molecular Formula
Synonyms
  • Coronamic acid
  • (1S,2S)-1-amino-2-ethylcyclopropanecarboxylic acid
  • 63393-56-6
  • (1S,2S)-1-amino-2-ethylcyclopropane-1-carboxylic acid
  • (+)-(1S,2S)-coronamic acid
Molecular Weight
129.16 g/mol
Computed by PubChem 2.2 (PubChem release 2021.10.14)
Dates
  • Create:
    2006-10-26
  • Modify:
    2025-01-25
Description
(1S,2S)-1-amino-2-ethylcyclopropanecarboxylic acid is a 1-amino-2-ethylcyclopropanecarboxylic acid.

1 Structures

1.1 2D Structure

Chemical Structure Depiction
(1S,2S)-1-amino-2-ethylcyclopropanecarboxylic acid.png

1.2 3D Conformer

2 Names and Identifiers

2.1 Computed Descriptors

2.1.1 IUPAC Name

(1S,2S)-1-amino-2-ethylcyclopropane-1-carboxylic acid
Computed by Lexichem TK 2.7.0 (PubChem release 2021.10.14)

2.1.2 InChI

InChI=1S/C6H11NO2/c1-2-4-3-6(4,7)5(8)9/h4H,2-3,7H2,1H3,(H,8,9)/t4-,6-/m0/s1
Computed by InChI 1.0.6 (PubChem release 2021.10.14)

2.1.3 InChIKey

RLHIWMRQDUCBDO-NJGYIYPDSA-N
Computed by InChI 1.0.6 (PubChem release 2021.10.14)

2.1.4 SMILES

CC[C@H]1C[C@]1(C(=O)O)N
Computed by OEChem 2.3.0 (PubChem release 2024.12.12)

2.2 Molecular Formula

C6H11NO2
Computed by PubChem 2.2 (PubChem release 2021.10.14)

2.3 Other Identifiers

2.3.1 CAS

2.3.2 ChEBI ID

2.3.3 DSSTox Substance ID

2.3.4 Metabolomics Workbench ID

2.3.5 Nikkaji Number

2.3.6 Wikidata

2.4 Synonyms

2.4.1 MeSH Entry Terms

  • 1-AEC
  • 1-amino-2-ethylcyclopropane-1-carboxylic acid
  • 1-amino-2-ethylcyclopropane-1-carboxylic acid, (1R-cis)-isomer
  • 1-amino-2-ethylcyclopropane-1-carboxylic acid, (1R-trans)-isomer
  • 1-amino-2-ethylcyclopropane-1-carboxylic acid, (1S-cis)-isomer
  • 1-amino-2-ethylcyclopropane-1-carboxylic acid, (1S-trans)-isomer
  • 1-amino-2-ethylcyclopropane-1-carboxylic acid, (cis)-(+-)-isomer
  • 1-amino-2-ethylcyclopropane-1-carboxylic acid, (trans)-(+-)-isomer
  • 1-amino-2-ethylcyclopropane-1-carboxylic acid, (trans)-isomer
  • 1-amino-2-ethylcyclopropane-1-carboxylic acid, 2H-labeled
  • coronamic acid

2.4.2 Depositor-Supplied Synonyms

3 Chemical and Physical Properties

3.1 Computed Properties

Property Name
Molecular Weight
Property Value
129.16 g/mol
Reference
Computed by PubChem 2.2 (PubChem release 2021.10.14)
Property Name
XLogP3-AA
Property Value
-2.3
Reference
Computed by XLogP3 3.0 (PubChem release 2021.10.14)
Property Name
Hydrogen Bond Donor Count
Property Value
2
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.10.14)
Property Name
Hydrogen Bond Acceptor Count
Property Value
3
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.10.14)
Property Name
Rotatable Bond Count
Property Value
2
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.10.14)
Property Name
Exact Mass
Property Value
129.078978594 Da
Reference
Computed by PubChem 2.2 (PubChem release 2021.10.14)
Property Name
Monoisotopic Mass
Property Value
129.078978594 Da
Reference
Computed by PubChem 2.2 (PubChem release 2021.10.14)
Property Name
Topological Polar Surface Area
Property Value
63.3 Ų
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.10.14)
Property Name
Heavy Atom Count
Property Value
9
Reference
Computed by PubChem
Property Name
Formal Charge
Property Value
0
Reference
Computed by PubChem
Property Name
Complexity
Property Value
146
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.10.14)
Property Name
Isotope Atom Count
Property Value
0
Reference
Computed by PubChem
Property Name
Defined Atom Stereocenter Count
Property Value
2
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)

5 Chemical Vendors

6 Literature

6.1 Consolidated References

6.2 NLM Curated PubMed Citations

6.3 Springer Nature References

6.4 Nature Journal References

6.5 Chemical Co-Occurrences in Literature

6.6 Chemical-Gene Co-Occurrences in Literature

6.7 Chemical-Disease Co-Occurrences in Literature

7 Patents

7.1 Depositor-Supplied Patent Identifiers

7.2 WIPO PATENTSCOPE

7.3 Chemical Co-Occurrences in Patents

7.4 Chemical-Disease Co-Occurrences in Patents

7.5 Chemical-Gene Co-Occurrences in Patents

8 Taxonomy

The LOTUS Initiative for Open Natural Products Research: frozen dataset union wikidata (with metadata) | DOI:10.5281/zenodo.5794106

9 Classification

9.1 MeSH Tree

9.2 ChEBI Ontology

9.3 EPA DSSTox Classification

9.4 LOTUS Tree

9.5 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/
    (1S,2S)-1-Amino-2-ethylcyclopropanecarboxylic acid
    https://commonchemistry.cas.org/detail?cas_rn=63393-56-6
  2. EPA DSSTox
    (1S,2S)-1-Amino-2-ethylcyclopropanecarboxylic acid
    https://comptox.epa.gov/dashboard/DTXSID701228614
    CompTox Chemicals Dashboard Chemical Lists
    https://comptox.epa.gov/dashboard/chemical-lists/
  3. ChEBI
    (1S,2S)-1-amino-2-ethylcyclopropanecarboxylic acid
    https://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:18513
  4. LOTUS - the natural products occurrence database
    LICENSE
    The code for LOTUS is released under the GNU General Public License v3.0.
    https://lotus.nprod.net/
    (1S,2S)-1-amino-2-ethylcyclopropanecarboxylate
    https://www.wikidata.org/wiki/Q27109037
  5. Japan Chemical Substance Dictionary (Nikkaji)
  6. Metabolomics Workbench
    (1S,2S)-1-amino-2-ethylcyclopropanecarboxylic acid
    https://www.metabolomicsworkbench.org/data/StructureData.php?RegNo=53639
  7. Nature Chemical Biology
  8. Springer Nature
  9. Wikidata
    (1S,2S)-1-amino-2-ethylcyclopropanecarboxylic acid
    https://www.wikidata.org/wiki/Q27109037
  10. PubChem
  11. Medical Subject Headings (MeSH)
    LICENSE
    Works produced by the U.S. government are not subject to copyright protection in the United States. Any such works found on National Library of Medicine (NLM) Web sites may be freely used or reproduced without permission in the U.S.
    https://www.nlm.nih.gov/copyright.html
    1-amino-2-ethylcyclopropane-1-carboxylic acid
    https://www.ncbi.nlm.nih.gov/mesh/67043950
  12. MolGenie
    MolGenie Organic Chemistry Ontology
    https://github.com/MolGenie/ontology/
  13. PATENTSCOPE (WIPO)
CONTENTS