Summary

IMPPAT Phytochemical identifier: IMPHY017255

Phytochemical name: 2-((Isobutoxycarbonyl)amino)benzoic acid

Synonymous chemical names:
2-(isobutoxycarbonyl) benzoic acid

External chemical identifiers:
CID:28378102, SureChEMBL:SCHEMBL20302610

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Chemical structure information

SMILES:
CC(COC(=O)Nc1ccccc1C(=O)O)C

InChI:
InChI=1S/C12H15NO4/c1-8(2)7-17-12(16)13-10-6-4-3-5-9(10)11(14)15/h3-6,8H,7H2,1-2H3,(H,13,16)(H,14,15)

InChIKey:
QKDQZHYWOFDFOC-UHFFFAOYSA-N

DeepSMILES:
CCCOC=O)Ncccccc6C=O)O))))))))))))C

Functional groups:
cC(=O)O, cNC(=O)OC

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
c1ccccc1

Scaffold Graph/Node level:
C1CCCCC1

Scaffold Graph level:
C1CCCCC1

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Benzenoids

ClassyFire Class: Benzene and substituted derivatives

ClassyFire Subclass: Phenylcarbamic acid esters

NP Classifier Biosynthetic pathway: Alkaloids

NP Classifier Superclass: Anthranilic acid alkaloids

NP Classifier Class: Anthranillic acid derivatives

NP-Likeness score: -0.825

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Chemical structure download