(2R,3S)-4-[[(2S)-2-amino-3-methylbutanoyl]amino]-2-hydroxy-3-[(3S,5R)-7-oxo-4-oxa-1-azabicyclo[3.2.0]heptan-3-yl]butanoic acid
PubChem CID: 162964908
Connections displayed (default: 10).
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| Topological Polar Surface Area | 142.0 |
|---|---|
| Hydrogen Bond Donor Count | 4.0 |
| Heavy Atom Count | 23.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 497.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 5.0 |
| Iupac Name | (2R,3S)-4-[[(2S)-2-amino-3-methylbutanoyl]amino]-2-hydroxy-3-[(3S,5R)-7-oxo-4-oxa-1-azabicyclo[3.2.0]heptan-3-yl]butanoic acid |
| Prediction Hob | 1.0 |
| Xlogp | -4.0 |
| Molecular Formula | C14H23N3O6 |
| Prediction Swissadme | 0.0 |
| Inchi Key | CMCKRMQTSPURJT-OWRUSBMPSA-N |
| Fcsp3 | 0.7857142857142857 |
| Logs | -5.574 |
| Rotatable Bond Count | 7.0 |
| Logd | 3.589 |
| Compound Name | (2R,3S)-4-[[(2S)-2-amino-3-methylbutanoyl]amino]-2-hydroxy-3-[(3S,5R)-7-oxo-4-oxa-1-azabicyclo[3.2.0]heptan-3-yl]butanoic acid |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 329.159 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 329.159 |
| Hydrogen Bond Acceptor Count | 7.0 |
| Molecular Weight | 329.35 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 5.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | 0.8858114000000004 |
| Inchi | InChI=1S/C14H23N3O6/c1-6(2)11(15)13(20)16-4-7(12(19)14(21)22)8-5-17-9(18)3-10(17)23-8/h6-8,10-12,19H,3-5,15H2,1-2H3,(H,16,20)(H,21,22)/t7-,8-,10-,11+,12-/m1/s1 |
| Smiles | CC(C)[C@@H](C(=O)NC[C@H]([C@H]1CN2[C@H](O1)CC2=O)[C@H](C(=O)O)O)N |
| Nring | 5.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Aconitum Umbrosum (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Allium Ampeloprasum (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Artemisia Iwayomogi (Plant) Rel Props:Source_db:cmaup_ingredients - 4. Outgoing r'ship
FOUND_INto/from Drimia Altissima (Plant) Rel Props:Source_db:cmaup_ingredients - 5. Outgoing r'ship
FOUND_INto/from Helenium Amarum (Plant) Rel Props:Source_db:cmaup_ingredients - 6. Outgoing r'ship
FOUND_INto/from Scutellaria Viscidula (Plant) Rel Props:Source_db:cmaup_ingredients - 7. Outgoing r'ship
FOUND_INto/from Senecio Retrorsus (Plant) Rel Props:Source_db:cmaup_ingredients - 8. Outgoing r'ship
FOUND_INto/from Taxus Wallichiana (Plant) Rel Props:Source_db:cmaup_ingredients