Basic information
- Standard SMILES
CCN(C(=O)OC(C)(C)C)C(C)Cc1ccc2c(c1)OC(C(=O)O)O2- InChIKey
VYQKIGJHVXFLLO-UHFFFAOYSA-N- Molecular formula
- C18H25NO6
- Average molar mass
- 351.4 g/mol
- Monoisotopic mass
- 351.16818752
Names & identifiers
- Preferred name
- 5-[2-(tert-Butoxycarbonyl-ethyl-amino)-propyl]-benzo[1,3]dioxole-2-carboxylic acid
- IUPAC
- 5-[2-[ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propyl]-1,3-benzodioxole-2-carboxylic acid
Names & synonyms
SCHEMBL4058026VYQKIGJHVXFLLO-UHFFFAOYSA-N5-[2-(tert-Butoxycarbonyl-ethyl-amino)-propyl]-benzo[1,3]dioxole-2-carboxylic acid
Database identifiers
- PubChem CID
- 22061571
Properties
Computed structural properties
- XLogP
- 3.3
- Topological polar surface area
- 85.3 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 6
- Rotatable bonds
- 7
- Heavy atoms
- 25
- Formal charge
- 0
- Complexity
- 488
Related reactions
3 records
Compound notes
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