Octopinic acid
PubChem CID: 13748388
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| Compound Synonyms | Octopinic acid, 20197-09-5, (+)-OCTOPINIC ACID, B(2)-(D-1-Carboxyethyl)-L-ornithine, L-Ornithine, N2-(1-carboxyethyl)-, (R)-, (2S)-5-amino-2-[[(1R)-1-carboxyethyl]amino]pentanoic acid, L-Ornithine, N2-[(1R)-1-carboxyethyl]- (9CI), (2~{S})-5-azanyl-2-[[(2~{R})-1-oxidanyl-1-oxidanylidene-propan-2-yl]amino]pentanoic acid, SCHEMBL8254457, DTXSID60942270, N~2~-(1-Carboxyethyl)ornithine, CHEBI:229187, MFCD00057635, (S)-5-Amino-2-(((R)-1-carboxyethyl)amino)pentanoic acid, AQQ |
|---|---|
| Topological Polar Surface Area | 113.0 |
| Hydrogen Bond Donor Count | 4.0 |
| Heavy Atom Count | 14.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 208.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 2.0 |
| Iupac Name | (2S)-5-amino-2-[[(1R)-1-carboxyethyl]amino]pentanoic acid |
| Prediction Hob | 1.0 |
| Xlogp | -5.4 |
| Molecular Formula | C8H16N2O4 |
| Prediction Swissadme | 0.0 |
| Inchi Key | ZQKXJZFWRBQTIO-RITPCOANSA-N |
| Fcsp3 | 0.75 |
| Logs | -1.045 |
| Rotatable Bond Count | 7.0 |
| Logd | -1.219 |
| Compound Name | Octopinic acid |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 204.111 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 204.111 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 204.22 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 2.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | 2.7325988000000008 |
| Inchi | InChI=1S/C8H16N2O4/c1-5(7(11)12)10-6(8(13)14)3-2-4-9/h5-6,10H,2-4,9H2,1H3,(H,11,12)(H,13,14)/t5-,6+/m1/s1 |
| Smiles | C[C@H](C(=O)O)N[C@@H](CCCN)C(=O)O |
| Nring | 0.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Parthenocissus Tricuspidata (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Perilla Frutescens (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Schizonepeta Tenuifolia (Plant) Rel Props:Source_db:cmaup_ingredients