(2S)-2-amino-3-[5-[[5-[(2S)-2-amino-2-carboxyethyl]-3-methylimidazol-4-yl]disulfanyl]-1-methylimidazol-4-yl]propanoic acid
PubChem CID: 71407227
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| Compound Synonyms | 83471-81-2, SCHEMBL17308661, DTXSID60827811, (2S,2'S)-3,3'-{Disulfanediylbis[(1-methyl-1H-imidazole-5,4-diyl)]}bis(2-aminopropanoic acid) |
|---|---|
| Topological Polar Surface Area | 213.0 |
| Hydrogen Bond Donor Count | 4.0 |
| Heavy Atom Count | 26.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 472.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 2.0 |
| Iupac Name | (2S)-2-amino-3-[5-[[5-[(2S)-2-amino-2-carboxyethyl]-3-methylimidazol-4-yl]disulfanyl]-1-methylimidazol-4-yl]propanoic acid |
| Nih Violation | True |
| Prediction Hob | 1.0 |
| Xlogp | -5.7 |
| Is Pains | False |
| Molecular Formula | C14H20N6O4S2 |
| Prediction Swissadme | 0.0 |
| Inchi Key | WDDONTKXWRIRLZ-YUMQZZPRSA-N |
| Fcsp3 | 0.4285714285714285 |
| Rotatable Bond Count | 9.0 |
| Compound Name | (2S)-2-amino-3-[5-[[5-[(2S)-2-amino-2-carboxyethyl]-3-methylimidazol-4-yl]disulfanyl]-1-methylimidazol-4-yl]propanoic acid |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 400.099 |
| Formal Charge | 0.0 |
| Brenk Violation | True |
| Monoisotopic Mass | 400.099 |
| Hydrogen Bond Acceptor Count | 10.0 |
| Molecular Weight | 400.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 2.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | 1.5899714153846145 |
| Inchi | InChI=1S/C14H20N6O4S2/c1-19-5-17-9(3-7(15)13(21)22)11(19)25-26-12-10(18-6-20(12)2)4-8(16)14(23)24/h5-8H,3-4,15-16H2,1-2H3,(H,21,22)(H,23,24)/t7-,8-/m0/s1 |
| Smiles | CN1C=NC(=C1SSC2=C(N=CN2C)C[C@@H](C(=O)O)N)C[C@@H](C(=O)O)N |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Senecio Vulgaris (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Setaria Italica (Plant) Rel Props:Source_db:cmaup_ingredients