Metabolite Amoxicillin M5 Metabolite
- Name
- Amoxicillin M5 Metabolite
- Description
- Not Available
- Structure
Structure for Amoxicillin M5 Metabolite
- Synonyms
- Not Available
- UNII
- Not Available
- CAS number
- Not Available
- Weight
- Average: 395.39
Monoisotopic: 395.078721073 - Chemical Formula
- C16H17N3O7S
- InChI Key
- NGOMLVVXMFBMPS-DNGXBPSFSA-N
- InChI
- InChI=1S/C16H17N3O7S/c1-16(15(25)26)10(14(23)24)19-12(22)9(13(19)27-16)18-11(21)8(17)6-2-4-7(20)5-3-6/h2-5,8-10,13,20H,17H2,1H3,(H,18,21)(H,23,24)(H,25,26)/t8-,9-,10+,13-,16?/m1/s1
- IUPAC Name
- (2S,5R,6R)-6-[(2R)-2-amino-2-(4-hydroxyphenyl)acetamido]-3-methyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2,3-dicarboxylic acid
- SMILES
- [H][C@]12SC(C)([C@@H](N1C(=O)[C@H]2NC(=O)[C@H](N)C1=CC=C(O)C=C1)C(O)=O)C(O)=O
- Reactions
- Spectra
- Chromatographic Properties
Collision Cross Sections (CCS)
Adduct CCS Value (Å2) Source type Source [M-H]- 183.00772 predictedDeepCCS 1.0 (2019) [M+H]+ 185.40327 predictedDeepCCS 1.0 (2019) [M+Na]+ 191.31581 predictedDeepCCS 1.0 (2019) - External Links
- Not Available
- Predicted Properties
Property Value Source Water Solubility 4.04 mg/mL ALOGPS logP -0.09 ALOGPS logP -3 Chemaxon logS -2 ALOGPS pKa (Strongest Acidic) 3.39 Chemaxon pKa (Strongest Basic) 7.22 Chemaxon Physiological Charge -1 Chemaxon Hydrogen Acceptor Count 8 Chemaxon Hydrogen Donor Count 5 Chemaxon Polar Surface Area 170.26 Å2 Chemaxon Rotatable Bond Count 5 Chemaxon Refractivity 90.99 m3·mol-1 Chemaxon Polarizability 36.2 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