(S,S)-2,2'-iminodipropanoic acid
PubChem CID: 10953819
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| Compound Synonyms | (S,S)-2,2'-iminodipropanoic acid, (2S,2'S)-2,2'-iminodipropanoic acid, (2S,2'S)-2,2'-azanediyldipropanoic acid, (2S,2'S)-2,2'-Azanediyldipropionic acid, (2S)-2-[[(1S)-1-carboxyethyl]amino]propanoic acid, starbld0001786, SCHEMBL3808901, CHEBI:37029, FIOHTMQGSFVHEZ-IMJSIDKUSA-N, Q27117013 |
|---|---|
| Topological Polar Surface Area | 86.6 |
| Hydrogen Bond Donor Count | 3.0 |
| Heavy Atom Count | 11.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 150.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 2.0 |
| Iupac Name | (2S)-2-[[(1S)-1-carboxyethyl]amino]propanoic acid |
| Prediction Hob | 1.0 |
| Xlogp | -2.5 |
| Molecular Formula | C6H11NO4 |
| Prediction Swissadme | 0.0 |
| Inchi Key | FIOHTMQGSFVHEZ-IMJSIDKUSA-N |
| Fcsp3 | 0.6666666666666666 |
| Logs | -4.015 |
| Rotatable Bond Count | 4.0 |
| Logd | 3.529 |
| Compound Name | (S,S)-2,2'-iminodipropanoic acid |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 161.069 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 161.069 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 161.16 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 2.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | 0.9935266000000003 |
| Inchi | InChI=1S/C6H11NO4/c1-3(5(8)9)7-4(2)6(10)11/h3-4,7H,1-2H3,(H,8,9)(H,10,11)/t3-,4-/m0/s1 |
| Smiles | C[C@@H](C(=O)O)N[C@@H](C)C(=O)O |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Rhodiola Semenovii (Plant) Rel Props:Source_db:cmaup_ingredients