Consensus flow list

2-[(methoxycarbonyl)amino]-3,3-dimethylbutanoic Acid

fo-d5c240579e46631e

Identity

Type
Neutral molecule
CAS
162537-11-3
EC
431-620-3
Origin
EF 3.1 hybrid_name_cas_v1
Changes
56 across every transformer

Structure

Structure diagram for 2-[(methoxycarbonyl)amino]-3,3-dimethylbutanoic 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 NWPRXAIYBULIEI-RXMQYKEDSA-N
InChI2D string chemrof:inchi2d_string InChI=1S/C8H15NO4/c1-8(2,3)5(6(10)11)9-7(12)13-4/h5H,1-4H3,(H,9,12)(H,10,11)/t5-/m1/s1
Isomeric SMILES string chemrof:isomeric_smiles_string COC(=O)N[C@H](C(=O)O)C(C)(C)C
IUPAC name chemrof:IUPAC_name (2S)-2-[(Methoxycarbonyl)amino]-3,3-dimethylbutanoic acid
Molecular formula chemrof:molecular_formula C8H15NO4
Molecular mass chemrof:molecular_mass 189.211
Monoisotopic mass chemrof:monoisotopic_mass 189.100108
SMILES string chemrof:smiles_string COC(=O)NC(C(=O)O)C(C)(C)C

Known URLs

8

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=162537-11-3 enrich_references.pubchem_identifier_url
chem.echa.europa.eu https://chem.echa.europa.eu/100.102.992 enrich_references.pubchem_identifier_url
chem.echa.europa.eu https://chem.echa.europa.eu/100.113.717 enrich_references.pubchem_identifier_url
comptox.epa.gov https://comptox.epa.gov/dashboard/DTXSID80460466 enrich_references.pubchem_identifier_url
gsrs.ncats.nih.gov https://gsrs.ncats.nih.gov/ginas/app/beta/substances/0L7G8ZHR2P enrich_references.pubchem_identifier_url
jglobal.jst.go.jp http://jglobal.jst.go.jp/en/redirect?Nikkaji_No=J1.802.444F enrich_references.pubchem_identifier_url
PubChem https://pubchem.ncbi.nlm.nih.gov/compound/11263950 enrich_references.pubchem_compound
wikidata.org https://www.wikidata.org/wiki/Q72489551 enrich_references.pubchem_identifier_url

Elementary flows

13
Flow Context Source Unit CFs
ec581b4b-0914-4267-a844-cf377e1b793e Environmental → Air → Aircraft cruise height EF 3.1 kg 4
b31bd990-1158-42c2-9f72-8dc134b896e3 Environmental → Air → Ground level → Urban (>1000 people/square mile) EF 3.1 kg 4
43bdeffa-e3a6-4967-b2f7-0f590d6897f5 Environmental → Air → Indoor EF 3.1 kg 4
964c051e-4fbe-47f0-8b86-6de29553ea12 Environmental → Air → Long-term EF 3.1 kg 0
f16bcefe-891b-44ef-8280-71555124c4eb Environmental → Air → Medium stack, <150 meters → Rural (<1000 people/square mile) EF 3.1 kg 4
0c40848c-f553-47bf-bb26-1afd4ca61af5 Environmental → Air → Unknown EF 3.1 kg 4
11e24250-57a8-4da8-8f69-57ed70b55f31 Environmental → Ground → Agricultural EF 3.1 kg 4
f42c33bb-2c8b-47eb-9017-b79c9e6d751d Environmental → Ground → Non-agricultural EF 3.1 kg 4
f272ab79-7219-4d5f-b4d4-405d26a147b5 Environmental → Ground → Unknown EF 3.1 kg 4
f306ee51-b627-41bd-9569-57a47b0612cd Environmental → Water → Long-term EF 3.1 kg 0
667292db-26da-40b6-bd49-021f45697b29 Environmental → Water → Ocean EF 3.1 kg 4
05a11fab-3b10-41f2-ba03-1da1f4e21c04 Environmental → Water → Surface water EF 3.1 kg 4
77b53fba-f0c6-46da-9210-49b827537c34 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 
{
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