5-(Tert-butoxycarbonylamino-methyl)-3,4-difluoro-2-(2-fluoro-4-iodo-phenylamino)-benzoic acid
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Basic information
- Standard SMILES
CC(C)(C)OC(=O)NCc1cc(C(=O)O)c(Nc2ccc(I)cc2F)c(F)c1F- InChIKey
MJHXMYHQCJZWJT-UHFFFAOYSA-N- Molecular formula
- C19H18F3IN2O4
- Average molar mass
- 522.3 g/mol
- Monoisotopic mass
- 522.02634
Names & identifiers
- Preferred name
- 5-(Tert-butoxycarbonylamino-methyl)-3,4-difluoro-2-(2-fluoro-4-iodo-phenylamino)-benzoic acid
- IUPAC
- 3,4-difluoro-2-(2-fluoro-4-iodoanilino)-5-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]benzoic acid
Names & synonyms
SCHEMBL1562075MJHXMYHQCJZWJT-UHFFFAOYSA-N5-(tert-butoxycarbonylamino-methyl)-3,4-difluoro-2-(2-fluoro-4-iodo-phenylamino)-benzoic acid
Database identifiers
- PubChem CID
- 86634366
Properties
Computed structural propertiesFilling in
- XLogP
- 5
- Topological polar surface area
- 87.7 Ų
- Hydrogen bond donors
- 3
- Hydrogen bond acceptors
- 8
- Rotatable bonds
- 7
- Heavy atoms
- 29
- Formal charge
- 0
- Complexity
- 592
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Related reactions
3 records
Compound notes
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