[2-Amino-3-(tert-butoxycarbonyl)azetidin-1-yl](1-benzofuran-3-yl)acetic acid
Basic information
- CAS
885276-05-1- Standard SMILES
CC(C)(C)OC(=O)C1CN(C(C(=O)O)c2coc3ccccc23)C1N- InChIKey
NOAYSXAULFHBMU-UHFFFAOYSA-N- Molecular formula
- C18H22N2O5
- Average molar mass
- 346.4 g/mol
- Monoisotopic mass
- 346.15287181
Names & identifiers
- Preferred name
- [2-Amino-3-(tert-butoxycarbonyl)azetidin-1-yl](1-benzofuran-3-yl)acetic acid
- IUPAC
- 2-[2-amino-3-[(2-methylpropan-2-yl)oxycarbonyl]azetidin-1-yl]-2-(1-benzofuran-3-yl)acetic acid
- English name
- Benzofuran-3-yl-(3-Boc-amino-azetidin-1-yl)-acetic acid
- Molecular formula
- C18H22N2O5
- Molecular weight
- 346.38
Names & synonyms
DTXSID00722972[2-Amino-3-(tert-butoxycarbonyl)azetidin-1-yl](1-benzofuran-3-yl)acetic acidDB-351058Benzofuran-3-yl-(3-boc-aminoazetidin-1-yl)aceticacidbenzo[b]furan-3-yl-(3-boc-amino-azetidin-1-yl)acetic acidBenzofuran-3-yl-(3-Boc-amino-azetidin-1-yl)-acetic acid1-Azetidineacetic acid, α-3-benzofuranyl-3-[[(1,1-dimethylethoxy)carbonyl]amino]-
Database identifiers
- CAS
885276-05-1- PubChem CID
- 57355232
- DTXSID
DTXSID00722972
Properties
Computed structural properties
- XLogP
- 0.1
- Topological polar surface area
- 106 Ų
- Hydrogen bond donors
- 2
- Hydrogen bond acceptors
- 7
- Rotatable bonds
- 6
- Heavy atoms
- 25
- Formal charge
- 0
- Complexity
- 532
Physicochemical properties
- Boiling point
- 495.4 · 495.4±45.0 °C(Predicted)
- Density
- 1.31 · 1.31±0.1 g/cm3(Predicted)
- pka
- 1.83 · 1.83±0.30(Predicted)
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Compound notes
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