Metabolite Desethyl Melphalan Flufenamide
- Name
- Desethyl Melphalan Flufenamide
- Description
- Not Available
- Structure
- Synonyms
- Not Available
- UNII
- S9Q98LTJ9E
- CAS number
- Not Available
- Weight
- Average: 470.37
Monoisotopic: 469.1335253 - Chemical Formula
- C22H26Cl2FN3O3
- InChI Key
- OAEMSIFAXHTNOJ-PMACEKPBSA-N
- InChI
- InChI=1S/C22H26Cl2FN3O3/c23-9-11-28(12-10-24)18-7-3-15(4-8-18)13-19(26)21(29)27-20(22(30)31)14-16-1-5-17(25)6-2-16/h1-8,19-20H,9-14,26H2,(H,27,29)(H,30,31)/t19-,20-/m0/s1
- IUPAC Name
- (2S)-2-[(2S)-2-amino-3-{4-[bis(2-chloroethyl)amino]phenyl}propanamido]-3-(4-fluorophenyl)propanoic acid
- SMILES
- N[C@@H](CC1=CC=C(C=C1)N(CCCl)CCCl)C(=O)N[C@@H](CC1=CC=C(F)C=C1)C(O)=O
- Reactions
- Melphalan flufenamide Desethyl Melphalan Flufenamide
- Spectra
- Chromatographic Properties
Collision Cross Sections (CCS)
Adduct CCS Value (Å2) Source type Source [M-H]- 205.32195 predictedDeepCCS 1.0 (2019) [M+H]+ 207.67996 predictedDeepCCS 1.0 (2019) [M+Na]+ 213.85887 predictedDeepCCS 1.0 (2019) - External Links
- Not Available
- Predicted Properties
Property Value Source logP 1.51 Chemaxon pKa (Strongest Acidic) 3.67 Chemaxon pKa (Strongest Basic) 8.07 Chemaxon Physiological Charge 0 Chemaxon Hydrogen Acceptor Count 5 Chemaxon Hydrogen Donor Count 3 Chemaxon Polar Surface Area 95.66 Å2 Chemaxon Rotatable Bond Count 12 Chemaxon Refractivity 120.36 m3·mol-1 Chemaxon Polarizability 47.76 Å3 Chemaxon Number of Rings 2 Chemaxon Bioavailability 1 Chemaxon Rule of Five Yes Chemaxon Ghose Filter Yes Chemaxon Veber's Rule No Chemaxon MDDR-like Rule No Chemaxon