Agn-PC-0469JR
Basic information
- CAS
7487-56-1- Standard SMILES
CC1(C(=O)O)CCC(C(=O)O)C1(C)C.CNC(C)C(O)c1ccccc1- InChIKey
PULXXQBPAAYUBD-UHFFFAOYSA-N- Molecular formula
- C20H31NO5
- Average molar mass
- 365.5 g/mol
- Monoisotopic mass
- 365.22022309
Names & identifiers
- Preferred name
- Agn-PC-0469JR
- IUPAC
- 2-(methylamino)-1-phenylpropan-1-ol;1,2,2-trimethylcyclopentane-1,3-dicarboxylic acid
Names & synonyms
AGN-PC-0469JR7487-56-1DTXSID902747581,2,2-Trimethylcyclopentane-1,3-dicarboxylic acid--2-(methylamino)-1-phenylpropan-1-ol (1/1)
Database identifiers
- CAS
7487-56-1- PubChem CID
- 24077
- DTXSID
DTXSID90274758
Properties
Computed structural properties
- Topological polar surface area
- 107 Ų
- Hydrogen bond donors
- 4
- Hydrogen bond acceptors
- 6
- Rotatable bonds
- 5
- Heavy atoms
- 26
- Formal charge
- 0
- Complexity
- 403
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Related reactions
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Compound notes
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