Metabolite Amoxicillin M3 Metabolite
- Name
- Amoxicillin M3 Metabolite
- Description
- Not Available
- Structure
Structure for Amoxicillin M3 Metabolite
- Synonyms
- Not Available
- UNII
- Not Available
- CAS number
- Not Available
- Weight
- Average: 381.4
Monoisotopic: 381.099456518 - Chemical Formula
- C16H19N3O6S
- InChI Key
- RDJRMSBUPDIQQL-CYMCBZLMSA-N
- InChI
- InChI=1S/C16H19N3O6S/c1-16(6-20)11(15(24)25)19-13(23)10(14(19)26-16)18-12(22)9(17)7-2-4-8(21)5-3-7/h2-5,9-11,14,20-21H,6,17H2,1H3,(H,18,22)(H,24,25)/t9-,10-,11+,14-,16?/m1/s1
- IUPAC Name
- (2S,5R,6R)-6-[(2R)-2-amino-2-(4-hydroxyphenyl)acetamido]-3-(hydroxymethyl)-3-methyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
- SMILES
- [H][C@]12SC(C)(CO)[C@@H](N1C(=O)[C@H]2NC(=O)[C@H](N)C1=CC=C(O)C=C1)C(O)=O
- Reactions
- Spectra
- Chromatographic Properties
Collision Cross Sections (CCS)
Adduct CCS Value (Å2) Source type Source [M-H]- 184.76427 predictedDeepCCS 1.0 (2019) [M+H]+ 187.15985 predictedDeepCCS 1.0 (2019) [M+Na]+ 193.07236 predictedDeepCCS 1.0 (2019) - External Links
- Not Available
- Predicted Properties
Property Value Source Water Solubility 5.3 mg/mL ALOGPS logP 0.03 ALOGPS logP -3.4 Chemaxon logS -1.9 ALOGPS pKa (Strongest Acidic) 3.14 Chemaxon pKa (Strongest Basic) 7.22 Chemaxon Physiological Charge 0 Chemaxon Hydrogen Acceptor Count 7 Chemaxon Hydrogen Donor Count 5 Chemaxon Polar Surface Area 153.19 Å2 Chemaxon Rotatable Bond Count 5 Chemaxon Refractivity 91.05 m3·mol-1 Chemaxon Polarizability 36.5 Å3 Chemaxon Number of Rings 3 Chemaxon Bioavailability 1 Chemaxon Rule of Five Yes Chemaxon Ghose Filter No Chemaxon Veber's Rule No Chemaxon MDDR-like Rule No Chemaxon