Basic information
- CAS
134732-59-5- Standard SMILES
CCCOC(=O)[C@]12CC1CCN2C(=O)[C@@H](N)CC(=O)O- InChIKey
SNJZXFDYOLIBOC-JDRUZZMFSA-N- Molecular formula
- C13H20N2O5
- Average molar mass
- 284.31 g/mol
- Monoisotopic mass
- 284.13722174
Overview
structure given in first source; RN given is for (1R-(1alpha,2(S*), 5alpha))-isomer
Names & identifiers
- Preferred name
- Aspartyl-2,3-methanoproline propyl ester
- IUPAC
- (3S)-3-amino-4-oxo-4-[(1S)-1-propoxycarbonyl-2-azabicyclo[3.1.0]hexan-2-yl]butanoic acid
- English name
- aspartyl-2,3-methanoproline propyl ester
- Molecular formula
- C13H20N2O5
- Molecular weight
- 284.31
Names & synonyms
Asp-2,3-mepro-opr134732-59-5Aspartyl-2,3-methanoproline propyl esterRefChem:114692DTXSID209287373-Amino-4-oxo-4-[1-(propoxycarbonyl)-2-azabicyclo[3.1.0]hexan-2-yl]butanoic acid(3S)-3-AMINO-4-OXO-4-[(1S)-1-(PROPOXYCARBONYL)-2-AZABICYCLO[3.1.0]HEXAN-2-YL]BUTANOIC ACID2-Azabicyclo[3.1.0]hexane-2-butanoic acid, β-amino-γ-oxo-1-(propoxycarbonyl)-, [1R-[1α,2(S*),5α]]- (9CI)
Database identifiers
- CAS
134732-59-5- PubChem CID
- 131815
- DTXSID
DTXSID20928737
Properties
Computed structural properties
- XLogP
- -2.7
- Topological polar surface area
- 110 Ų
- Hydrogen bond donors
- 2
- Hydrogen bond acceptors
- 6
- Rotatable bonds
- 7
- Heavy atoms
- 20
- Formal charge
- 0
- Complexity
- 438
Physicochemical properties
- Boiling point
- 471.9 · 471.9±45.0 °C(Predicted)
- Density
- 1.374 · 1.374±0.06 g/cm3(Predicted)
- pka
- 3.82 · 3.82±0.19(Predicted)
Chemistry & industry
Suppliers1 total
CHEMICAL LAND21[email protected]
Related reactions
0 records
No reaction records under the current filter.
Compound notes
Loading…