(2S)-2-amino-5-[[(1S)-1-carboxy-2-(2-methylidenecyclopropyl)ethyl]amino]-5-oxopentanoic acid
PubChem CID: 90658136
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| Compound Synonyms | Hypoglycin B, CHEBI:136292, 502-37-4 |
|---|---|
| Topological Polar Surface Area | 130.0 |
| Hydrogen Bond Donor Count | 4.0 |
| Heavy Atom Count | 19.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 407.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 2.0 |
| Iupac Name | (2S)-2-amino-5-[[(1S)-1-carboxy-2-(2-methylidenecyclopropyl)ethyl]amino]-5-oxopentanoic acid |
| Nih Violation | False |
| Prediction Hob | 1.0 |
| Xlogp | -3.2 |
| Is Pains | False |
| Molecular Formula | C12H18N2O5 |
| Prediction Swissadme | 0.0 |
| Inchi Key | UYDZYCPIQSRXKU-NPPUSCPJSA-N |
| Fcsp3 | 0.5833333333333334 |
| Rotatable Bond Count | 8.0 |
| Compound Name | (2S)-2-amino-5-[[(1S)-1-carboxy-2-(2-methylidenecyclopropyl)ethyl]amino]-5-oxopentanoic acid |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 270.122 |
| Formal Charge | 0.0 |
| Brenk Violation | True |
| Monoisotopic Mass | 270.122 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 270.28 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 3.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | 1.1068330000000004 |
| Inchi | InChI=1S/C12H18N2O5/c1-6-4-7(6)5-9(12(18)19)14-10(15)3-2-8(13)11(16)17/h7-9H,1-5,13H2,(H,14,15)(H,16,17)(H,18,19)/t7?,8-,9-/m0/s1 |
| Smiles | C=C1CC1C[C@@H](C(=O)O)NC(=O)CC[C@@H](C(=O)O)N |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Blighia Sapida (Plant) Rel Props:Source_db:cmaup_ingredients