(indol-3-yl)acetyl-L-aspartate
PubChem CID: 6921620
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| Compound Synonyms | (indol-3-yl)acetyl-L-aspartate, (2S)-2-[[2-(1H-indol-3-yl)acetyl]amino]butanedioate, INDOLE-3-ACETYL-ASP, indole-3-acetyl-aspartic acid, indole-3-acetylaspartate, indole-3-acetyl-aspartate(2-), CHEBI:133482, N-(indole-3-acetyl)aspartate(2-), N-(indole-3-acetyl)-L-aspartate(2-), (2S)-2-[2-(1H-indol-3-yl)acetamido]butanedioate |
|---|---|
| Prediction Swissadme | 0.0 |
| Topological Polar Surface Area | 125.0 |
| Hydrogen Bond Donor Count | 2.0 |
| Inchi Key | VAFNMNRKDDAKRM-NSHDSACASA-L |
| Fcsp3 | 0.2142857142857142 |
| Rotatable Bond Count | 4.0 |
| Heavy Atom Count | 21.0 |
| Compound Name | (indol-3-yl)acetyl-L-aspartate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 288.075 |
| Formal Charge | -2.0 |
| Monoisotopic Mass | 288.075 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 415.0 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 288.25 |
| Database Name | cmaup_ingredients;pubchem |
| Covalent Unit Count | 1.0 |
| Defined Atom Stereocenter Count | 1.0 |
| Iupac Name | (2S)-2-[[2-(1H-indol-3-yl)acetyl]amino]butanedioate |
| Total Atom Stereocenter Count | 1.0 |
| Total Bond Stereocenter Count | 0.0 |
| Prediction Hob | 1.0 |
| Esol | -3.126648657142857 |
| Inchi | InChI=1S/C14H14N2O5/c17-12(16-11(14(20)21)6-13(18)19)5-8-7-15-10-4-2-1-3-9(8)10/h1-4,7,11,15H,5-6H2,(H,16,17)(H,18,19)(H,20,21)/p-2/t11-/m0/s1 |
| Smiles | C1=CC=C2C(=C1)C(=CN2)CC(=O)N[C@@H](CC(=O)[O-])C(=O)[O-] |
| Xlogp | 1.6 |
| Defined Bond Stereocenter Count | 0.0 |
| Molecular Formula | C14H12N2O5-2 |
- 1. Outgoing r'ship
FOUND_INto/from Arabidopsis Thaliana (Plant) Rel Props:Source_db:cmaup_ingredients