6-(N-Glutarylphenylalanylamido)quinoline
Basic information
- CAS
80115-54-4- Standard SMILES
O=C(O)CCCC(=O)N[C@@H](Cc1ccccc1)C(=O)Nc1ccc2ncccc2c1- InChIKey
MSXUQDFLWOHEIZ-FQEVSTJZSA-N- Molecular formula
- C23H23N3O4
- Average molar mass
- 405.4 g/mol
- Monoisotopic mass
- 405.16885622
Overview
fluorogenic substance for chymotrypsin; structure given in first source
Names & identifiers
- Preferred name
- 6-(N-Glutarylphenylalanylamido)quinoline
- IUPAC
- 5-oxo-5-[[(2S)-1-oxo-3-phenyl-1-(quinolin-6-ylamino)propan-2-yl]amino]pentanoic acid
- English name
- 6-(N-glutarylphenylalanylamido)quinoline
- Molecular formula
- C23H23N3O4
- Molecular weight
- 405.45
Names & synonyms
6-Gpaaq80115-54-46-(N-Glutarylphenylalanylamido)quinolinePentanoic acid, 5-oxo-5-((2-oxo-1-(phenylmethyl)-2-(6-quinolinylamino)ethyl)amino)-, (S)-RefChem:104108(S)-5-Oxo-5-((1-oxo-3-phenyl-1-(quinolin-6-ylamino)propan-2-yl)amino)pentanoic acidCHEMBL16712SCHEMBL13865272DTXSID7010009775-Hydroxy-5-({1-oxo-3-phenyl-1-[(quinolin-6-yl)amino]propan-2-yl}imino)pentanoic acid5-Hydroxy-5-({(2S)-1-oxo-3-phenyl-1-[(quinolin-6-yl)amino]propan-2-yl}imino)pentanoic acidPentanoic acid, 5-oxo-5-[[(1S)-2-oxo-1-(phenylmethyl)-2-(6-quinolinylamino)ethyl]amino]-
Database identifiers
- CAS
80115-54-4- PubChem CID
- 133373
- DTXSID
DTXSID701000977- ChEMBL
CHEMBL16712- Nikkaji
- J2.225.194E
Properties
Computed structural properties
- XLogP
- 2.5
- Topological polar surface area
- 108 Ų
- Hydrogen bond donors
- 3
- Hydrogen bond acceptors
- 5
- Rotatable bonds
- 9
- Heavy atoms
- 30
- Formal charge
- 0
- Complexity
- 591
Physicochemical properties
- Boiling point
- 791.8 · 791.8±60.0 °C(Predicted)
- Density
- 1.305 · 1.305±0.06 g/cm3(Predicted)
- pka
- 4 · 4+-.0.10(Predicted)
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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