Metabolite Aripiprazole unnamed metabolite 4
- Name
- Aripiprazole unnamed metabolite 4
- Description
- Not Available
- Structure
Structure for Aripiprazole unnamed metabolite 4
- Synonyms
- Not Available
- UNII
- Not Available
- CAS number
- Not Available
- Weight
- Average: 482.29
Monoisotopic: 481.0113411 - Chemical Formula
- C16H17Cl2N3O8S
- InChI Key
- MPQSSUHNQHGYIU-BQBZGAKWSA-N
- InChI
- InChI=1S/C16H17Cl2N3O8S/c17-12-8(22)3-9(14(26)13(12)18)30-5-7(15(27)20-4-11(24)25)21-10(23)2-1-6(19)16(28)29/h3,6-7H,1-2,4-5,19H2,(H,20,27)(H,21,23)(H,24,25)(H,28,29)/t6-,7-/m0/s1
- IUPAC Name
- (2S)-2-amino-4-{[(1R)-1-[(carboxymethyl)carbamoyl]-2-[(4,5-dichloro-3,6-dioxocyclohexa-1,4-dien-1-yl)sulfanyl]ethyl]carbamoyl}butanoic acid
- SMILES
- N[C@@H](CCC(=O)N[C@@H](CSC1=CC(=O)C(Cl)=C(Cl)C1=O)C(=O)NCC(O)=O)C(O)=O
- Reactions
- Spectra
- Chromatographic Properties
Collision Cross Sections (CCS)
Adduct CCS Value (Å2) Source type Source [M-H]- 197.21147 predictedDeepCCS 1.0 (2019) [M+H]+ 199.60704 predictedDeepCCS 1.0 (2019) [M+Na]+ 205.51955 predictedDeepCCS 1.0 (2019) - External Links
- Not Available
- Predicted Properties
Property Value Source Water Solubility 0.0385 mg/mL ALOGPS logP -0.36 ALOGPS logP -3.6 Chemaxon logS -4.1 ALOGPS pKa (Strongest Acidic) 1.79 Chemaxon pKa (Strongest Basic) 9.31 Chemaxon Physiological Charge -1 Chemaxon Hydrogen Acceptor Count 9 Chemaxon Hydrogen Donor Count 5 Chemaxon Polar Surface Area 192.96 Å2 Chemaxon Rotatable Bond Count 11 Chemaxon Refractivity 108.23 m3·mol-1 Chemaxon Polarizability 43.62 Å3 Chemaxon Number of Rings 1 Chemaxon Bioavailability 1 Chemaxon Rule of Five Yes Chemaxon Ghose Filter No Chemaxon Veber's Rule No Chemaxon MDDR-like Rule No Chemaxon