Consensus flow list

(2s)-{[(benzyloxy)carbonyl]amino}(cyclohexyl)acetic Acid

fo-7248b5cd61c61b9b

Identity

Type
NeutralMolecule
CAS
69901-75-3
EC
478-210-0
Origin
EF 3.1 hybrid_name_cas_v1
Changes
56 across every transformer

Structure

Structure diagram for (2s)-{[(benzyloxy)carbonyl]amino}(cyclohexyl)acetic Acid

This substance carries 2 candidate structures; the diagram is the first one RDKit could parse, not a settled answer.

Alternative labels

5

Properties

PropertyValue
InChI2D key string chemrof:inchi2d_key_string CUSYTUPJAYLNFQ-AWEZNQCLSA-N
InChI2D string chemrof:inchi2d_string InChI=1S/C16H21NO4/c18-15(19)14(13-9-5-2-6-10-13)17-16(20)21-11-12-7-3-1-4-8-12/h1,3-4,7-8,13-14H,2,5-6,9-11H2,(H,17,20)(H,18,19)/t14-/m0/s1
Isomeric SMILES string chemrof:isomeric_smiles_string O=C(N[C@H](C(=O)O)C1CCCCC1)OCc1ccccc1
IUPAC name chemrof:IUPAC_name (2s)-{[(benzyloxy)carbonyl]amino}(cyclohexyl)acetic Acid
Molecular formula chemrof:molecular_formula C16H21NO4
Molecular mass chemrof:molecular_mass 291.347
Monoisotopic mass chemrof:monoisotopic_mass 291.147058
SMILES string chemrof:smiles_string O=C(NC(C(=O)O)C1CCCCC1)OCc1ccccc1

Known URLs

7

Where else this substance is described. Collected while the pipeline resolved it — from ChEBI's cross-references, from PubChem's identifier list, and from the CAS number — so a link here is a record the merge actually read, not a search it suggests.

Resource URL Recorded by
CAS Common Chemistry https://commonchemistry.cas.org/detail?cas_rn=69901-75-3 enrich_references.pubchem_identifier_url
chem.echa.europa.eu https://chem.echa.europa.eu/100.105.178 enrich_references.pubchem_identifier_url
comptox.epa.gov https://comptox.epa.gov/dashboard/DTXSID80585042 enrich_references.pubchem_identifier_url
ebi.ac.uk https://www.ebi.ac.uk/chembl/explore/compound/CHEMBL5306586 enrich_references.pubchem_identifier_url
jglobal.jst.go.jp http://jglobal.jst.go.jp/en/redirect?Nikkaji_No=J2.538.208K enrich_references.pubchem_identifier_url
PubChem https://pubchem.ncbi.nlm.nih.gov/compound/16218812 enrich_references.pubchem_compound
wikidata.org https://www.wikidata.org/wiki/Q72516131 enrich_references.pubchem_identifier_url

Elementary flows

13
Flow Context Source Unit CFs
1f593b94-3c21-431d-8711-46f0a7c87a11 Environmental → Air → Aircraft cruise height EF 3.1 kg 4
058f17ed-c570-4c7e-8db2-91a2f9a20738 Environmental → Air → Ground level → Urban (>1000 people/square mile) EF 3.1 kg 4
3b93b432-5e47-43ea-9a9d-f40577b890a8 Environmental → Air → Indoor EF 3.1 kg 4
b62b18ba-e497-4f4a-ae40-e6348051ea6b Environmental → Air → Long-term EF 3.1 kg 0
304d4a91-bc91-456b-886a-b953e1a04eba Environmental → Air → Medium stack, <150 meters → Rural (<1000 people/square mile) EF 3.1 kg 4
c0b567cd-b607-42a1-a5c7-30d0ea47b0d3 Environmental → Air → Unknown EF 3.1 kg 4
7f474224-af2e-48e8-9c11-db01edaa8f35 Environmental → Ground → Agricultural EF 3.1 kg 4
20f9a188-92aa-4b1a-abcd-ed5dfebd16de Environmental → Ground → Non-agricultural EF 3.1 kg 4
a78dee47-07af-4bf5-a521-b4371d4d8e5f Environmental → Ground → Unknown EF 3.1 kg 4
f997c6c1-a4e0-4688-8aea-727bbbd89323 Environmental → Water → Long-term EF 3.1 kg 0
f28c42c6-6f8b-423d-b61b-c2e54e8feda6 Environmental → Water → Ocean EF 3.1 kg 4
a3447ad0-f356-47ce-888f-50c08c48ead6 Environmental → Water → Surface water EF 3.1 kg 4
bf6d4c61-5af9-48d2-b865-2b83427019f4 Environmental → Water → Unknown EF 3.1 kg 4

History

Everything that changed this substance (56 changes)

Open the changes page

Full record

Flow object JSON 
{
  "flow_object_id": "fo-7248b5cd61c61b9b",
  "prefLabel": [
    {
      "@value": "(2s)-{[(benzyloxy)carbonyl]amino}(cyclohexyl)acetic Acid",
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  ],
  "altLabel": [
    {
      "@value": "(2S)-2-Cyclohexyl-2-(phenylmethoxycarbonylamino)acetic acid",
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    },
    {
      "@value": "(S)-2-(((Benzyloxy)carbonyl)amino)-2-cyclohexylaceticacid",
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    },
    {
      "@value": "(αS)-α-[[(Phenylmethoxy)carbonyl]amino]cyclohexaneacetic acid",
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}

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