(6R,7R)-7-[(4-carboxy-1-oxobutyl)amino]-3-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
PubChem CID: 6351451
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| Compound Synonyms | MLS001049037, SMR000387007, (6R,7R)-7-[(4-carboxy-1-oxobutyl)amino]-3-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid, 60758-77-2, CHEMBL1426785, BDBM61708, cid_6351451, DTXSID901109262, HMS2269N20, AKOS030491870, AB00637159-05, (6R,7R)-3-methyl-8-oxidanylidene-7-[(5-oxidanyl-5-oxidanylidene-pentanoyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid, (6R,7R)-7-(4-carboxybutanoylamino)-3-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid, (6R,7R)-7-(4-carboxybutanoylamino)-8-keto-3-methyl-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid |
|---|---|
| Topological Polar Surface Area | 149.0 |
| Hydrogen Bond Donor Count | 3.0 |
| Heavy Atom Count | 22.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 573.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 2.0 |
| Uniprot Id | Q02410, Q9F4F7, P83916 |
| Iupac Name | (6R,7R)-7-(4-carboxybutanoylamino)-3-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid |
| Prediction Hob | 0.0 |
| Xlogp | -0.9 |
| Molecular Formula | C13H16N2O6S |
| Prediction Swissadme | 1.0 |
| Inchi Key | KFAZOAVBYQAACA-BXKDBHETSA-N |
| Fcsp3 | 0.5384615384615384 |
| Logs | -1.329 |
| Rotatable Bond Count | 6.0 |
| Logd | -0.589 |
| Compound Name | (6R,7R)-7-[(4-carboxy-1-oxobutyl)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 | 328.073 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 328.073 |
| Hydrogen Bond Acceptor Count | 7.0 |
| Molecular Weight | 328.34 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 2.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -1.2655452000000005 |
| Inchi | InChI=1S/C13H16N2O6S/c1-6-5-22-12-9(11(19)15(12)10(6)13(20)21)14-7(16)3-2-4-8(17)18/h9,12H,2-5H2,1H3,(H,14,16)(H,17,18)(H,20,21)/t9-,12-/m1/s1 |
| Smiles | CC1=C(N2[C@@H]([C@@H](C2=O)NC(=O)CCCC(=O)O)SC1)C(=O)O |
| Nring | 2.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Abies Grandis (Plant) Rel Props:Source_db:npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Inula Helenium (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 3. Outgoing r'ship
FOUND_INto/from Maytenus Mossambicensis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 4. Outgoing r'ship
FOUND_INto/from Pinellia Pedatisecta (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all