(6R,7S)-7-[[(5S)-5-amino-5-carboxypentanoyl]amino]-3-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
PubChem CID: 92449058
Connections displayed (default: 10).
Loading graph...
| Topological Polar Surface Area | 175.0 |
|---|---|
| Hydrogen Bond Donor Count | 4.0 |
| Heavy Atom Count | 24.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 620.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 3.0 |
| Iupac Name | (6R,7S)-7-[[(5S)-5-amino-5-carboxypentanoyl]amino]-3-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid |
| Prediction Hob | 0.0 |
| Xlogp | -0.8 |
| Molecular Formula | C14H19N3O6S |
| Prediction Swissadme | 0.0 |
| Inchi Key | NNQIJOYQWYKBOW-QOSJWCAFSA-N |
| Fcsp3 | 0.5714285714285714 |
| Logs | -1.521 |
| Rotatable Bond Count | 7.0 |
| Logd | -0.928 |
| Compound Name | (6R,7S)-7-[[(5S)-5-amino-5-carboxypentanoyl]amino]-3-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 357.099 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 357.099 |
| Hydrogen Bond Acceptor Count | 8.0 |
| Molecular Weight | 357.38 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 3.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | 0.3402943999999997 |
| Inchi | InChI=1S/C14H19N3O6S/c1-6-5-24-12-9(11(19)17(12)10(6)14(22)23)16-8(18)4-2-3-7(15)13(20)21/h7,9,12H,2-5,15H2,1H3,(H,16,18)(H,20,21)(H,22,23)/t7-,9-,12+/m0/s1 |
| Smiles | CC1=C(N2[C@@H]([C@H](C2=O)NC(=O)CCC[C@@H](C(=O)O)N)SC1)C(=O)O |
| Nring | 2.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Inula Helenium (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Maytenus Mossambicensis (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Pinellia Pedatisecta (Plant) Rel Props:Source_db:cmaup_ingredients