Methyl 2-[(4-amino-2-methyl-4-oxobutanoyl)amino]benzoate
PubChem CID: 5316476
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| Topological Polar Surface Area | 98.5 |
|---|---|
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 19.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 357.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | methyl 2-[(4-amino-2-methyl-4-oxobutanoyl)amino]benzoate |
| Prediction Hob | 1.0 |
| Xlogp | 1.0 |
| Molecular Formula | C13H16N2O4 |
| Prediction Swissadme | 1.0 |
| Inchi Key | VISDUEJJQYPGIZ-UHFFFAOYSA-N |
| Fcsp3 | 0.3076923076923077 |
| Logs | -1.954 |
| Rotatable Bond Count | 6.0 |
| Logd | 0.99 |
| Compound Name | Methyl 2-[(4-amino-2-methyl-4-oxobutanoyl)amino]benzoate |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 264.111 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 264.111 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 264.28 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 1.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -2.305326410526316 |
| Inchi | InChI=1S/C13H16N2O4/c1-8(7-11(14)16)12(17)15-10-6-4-3-5-9(10)13(18)19-2/h3-6,8H,7H2,1-2H3,(H2,14,16)(H,15,17) |
| Smiles | CC(CC(=O)N)C(=O)NC1=CC=CC=C1C(=O)OC |
| Nring | 1.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Aconitum Carmichaelii (Plant) Rel Props:Source_db:cmaup_ingredients