Metabolite Ertapenem hydrolyzed metabolite
- Name
- Ertapenem hydrolyzed metabolite
- Description
- Not Available
- Structure
Structure for Ertapenem hydrolyzed metabolite
- Synonyms
- Not Available
- UNII
- YP440V6LGX
- CAS number
- Not Available
- Weight
- Average: 493.53
Monoisotopic: 493.151886015 - Chemical Formula
- C22H27N3O8S
- InChI Key
- LMDXYCKWMWUYCV-ANEDZVCMSA-N
- InChI
- InChI=1S/C22H27N3O8S/c1-9-16(15(10(2)26)21(30)31)25-17(22(32)33)18(9)34-13-7-14(23-8-13)19(27)24-12-5-3-4-11(6-12)20(28)29/h3-6,9-10,13-16,23,25-26H,7-8H2,1-2H3,(H,24,27)(H,28,29)(H,30,31)(H,32,33)/t9-,10-,13+,14+,15-,16-/m1/s1
- IUPAC Name
- (4R,5S)-5-[(1S,2R)-1-carboxy-2-hydroxypropyl]-3-{[(3S,5S)-5-[(3-carboxyphenyl)carbamoyl]pyrrolidin-3-yl]sulfanyl}-4-methyl-4,5-dihydro-1H-pyrrole-2-carboxylic acid
- SMILES
- [H][C@]([C@@H](C)O)(C(O)=O)[C@]1([H])NC(C(O)=O)=C(S[C@]2([H])CN[C@@]([H])(C2)C(=O)NC2=CC=CC(=C2)C(O)=O)[C@@H]1C
- Reactions
- Spectra
- Not Available
- Chromatographic Properties
Collision Cross Sections (CCS)
Not Available- External Links
- Predicted Properties
Property Value Source Water Solubility 0.247 mg/mL ALOGPS logP -0.29 ALOGPS logP -3.1 Chemaxon logS -3.3 ALOGPS pKa (Strongest Acidic) 3.64 Chemaxon pKa (Strongest Basic) 9.03 Chemaxon Physiological Charge -1 Chemaxon Hydrogen Acceptor Count 10 Chemaxon Hydrogen Donor Count 7 Chemaxon Polar Surface Area 185.29 Å2 Chemaxon Rotatable Bond Count 9 Chemaxon Refractivity 124.88 m3·mol-1 Chemaxon Polarizability 49.62 Å3 Chemaxon Number of Rings 3 Chemaxon Bioavailability 1 Chemaxon Rule of Five No Chemaxon Ghose Filter No Chemaxon Veber's Rule No Chemaxon MDDR-like Rule Yes Chemaxon