Consensus flow list

(2s)-[(tert-butoxycarbonyl)amino](3-hydroxytricyclo[3.3.1.1 3,7]dec-1-yl)acetic Acid

fo-7f0cb00a2aed765e

Identity

Type
NeutralMolecule
CAS
361442-00-4
EC
700-361-0
Origin
EF 3.1 hybrid_name_cas_v1
Changes
56 across every transformer

Structure

Structure diagram for (2s)-[(tert-butoxycarbonyl)amino](3-hydroxytricyclo[3.3.1.1 3,7]dec-1-yl)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 UKCKDSNFBFHSHC-ZEJPWUNMSA-N
InChI2D string chemrof:inchi2d_string InChI=1S/C17H27NO5/c1-15(2,3)23-14(21)18-12(13(19)20)16-5-10-4-11(6-16)8-17(22,7-10)9-16/h10-12,22H,4-9H2,1-3H3,(H,18,21)(H,19,20)/t10?,11?,12-,16?,17?/m1/s1
Isomeric SMILES string chemrof:isomeric_smiles_string CC(C)(C)OC(=O)N[C@H](C(=O)O)C12CC3CC(CC(O)(C3)C1)C2
IUPAC name chemrof:IUPAC_name (2s)-[(tert-butoxycarbonyl)amino](3-hydroxytricyclo[3.3.1.1 3,7]dec-1-yl)acetic Acid
Molecular formula chemrof:molecular_formula C17H27NO5
Molecular mass chemrof:molecular_mass 325.405
Monoisotopic mass chemrof:monoisotopic_mass 325.188923
SMILES string chemrof:smiles_string CC(C)(C)OC(=O)NC(C(=O)O)C12CC3CC(CC(O)(C3)C1)C2

Known URLs

5

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=361442-00-4 enrich_references.pubchem_identifier_url
chem.echa.europa.eu https://chem.echa.europa.eu/100.148.876 enrich_references.pubchem_identifier_url
comptox.epa.gov https://comptox.epa.gov/dashboard/DTXSID60957561 enrich_references.pubchem_identifier_url
gsrs.ncats.nih.gov https://gsrs.ncats.nih.gov/ginas/app/beta/substances/TB6M453LHA enrich_references.pubchem_identifier_url
PubChem https://pubchem.ncbi.nlm.nih.gov/compound/11723843 enrich_references.pubchem_compound

Elementary flows

13
Flow Context Source Unit CFs
db6f455b-801a-4d44-8b6d-95df140624fd Environmental → Air → Aircraft cruise height EF 3.1 kg 2
45324c80-9415-4f95-9861-ff5c65ebf73f Environmental → Air → Ground level → Urban (>1000 people/square mile) EF 3.1 kg 2
3ad1b178-33fa-4b6c-a018-d7ff5a44912e Environmental → Air → Indoor EF 3.1 kg 2
8df2adc9-e594-4c36-8cee-b7224f9d501c Environmental → Air → Long-term EF 3.1 kg 0
a9e7a076-b2c0-41e7-ae5d-94aeaa0f66f4 Environmental → Air → Medium stack, <150 meters → Rural (<1000 people/square mile) EF 3.1 kg 2
7dd374c8-b1ba-4ad7-a025-b2746e949ac2 Environmental → Air → Unknown EF 3.1 kg 2
3c901238-7ceb-431f-976c-bec7b7b09e41 Environmental → Ground → Agricultural EF 3.1 kg 2
7c587dc9-3a00-4ace-b748-45f1611f90a8 Environmental → Ground → Non-agricultural EF 3.1 kg 2
f06b080e-4831-4890-a1d0-ecc2b564f397 Environmental → Ground → Unknown EF 3.1 kg 2
c75b5aec-125a-4ece-b518-aa0d416d794e Environmental → Water → Long-term EF 3.1 kg 0
8c3ff434-a48c-4a41-bbf5-53a3e511fb8c Environmental → Water → Ocean EF 3.1 kg 2
cfe40d7f-8550-4ced-bafe-badcc7daeaa1 Environmental → Water → Surface water EF 3.1 kg 2
a2a2d6f2-bd98-4be5-8930-dc381ae4e951 Environmental → Water → Unknown EF 3.1 kg 2

History

Everything that changed this substance (56 changes)

Open the changes page

Full record

Flow object JSON 
{
  "flow_object_id": "fo-7f0cb00a2aed765e",
  "prefLabel": [
    {
      "@value": "(2s)-[(tert-butoxycarbonyl)amino](3-hydroxytricyclo[3.3.1.1 3,7]dec-1-yl)acetic Acid",
      "@language": "en",
      "@lang": "en",
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        "prov:wasDerivedFrom": "legacy name field"
      }
    }
  ],
  "altLabel": [
    {
      "@value": "(2S)-2-((tert-Butoxycarbonyl)amino)-2-(3-hydroxyadamantan-1-yl)aceticacid",
      "@language": "en",
      "@lang": "en",
      "provenance": {
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        ],
        "prov:wasDerivedFrom": "common chemistry CAS lookup"
      }
    },
    {
      "@value": "(2S)-[(tert-Butoxycarbonyl)amino](3-hydroxytricyclo[3.3.1.13,7]decan-1-yl)ethanoic acid",
      "@language": "en",
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      }
    },
    {
      "@value": "(αS)-α-[[(1,1-Dimethylethoxy)carbonyl]amino]-3-hydroxytricyclo[3.3.1.13,7]decane-1-acetic acid",
      "@language": "en",
      "@lang": "en",
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    },
    {
      "@value": "(αS)-α[[(1,1-Dimethylethoxy)carbonyl]amino]-3-hydroxytricyclo[3.3.1.13,7]decane-1-acetic acid",
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    },
    {
      "@value": "Tricyclo[3.3.1.13,7]decane-1-acetic acid, α-[[(1,1-dimethylethoxy)carbonyl]amino]-3-hydroxy-, (αS)-",
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}

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