(S)-3-(2-Amino-2-carboxyethyl)benzoic acid
PubChem CID: 22854522
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| Compound Synonyms | CHEMBL4238000, 13861-02-4, (S)-3-(2-AMINO-2-CARBOXYETHYL)BENZOIC ACID, m-Carboxyphenylalanin, SCHEMBL1061213, BDBM50463212, N14338, (S)-3-(2-AMINO-2-CARBOXYETHYL)BENZOICACID |
|---|---|
| Topological Polar Surface Area | 101.0 |
| Hydrogen Bond Donor Count | 3.0 |
| Heavy Atom Count | 15.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 254.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 1.0 |
| Iupac Name | 3-[(2S)-2-amino-2-carboxyethyl]benzoic acid |
| Prediction Hob | 1.0 |
| Target Id | NPT1157 |
| Xlogp | -1.9 |
| Molecular Formula | C10H11NO4 |
| Prediction Swissadme | 0.0 |
| Inchi Key | JANONUPBHGWOBP-QMMMGPOBSA-N |
| Fcsp3 | 0.2 |
| Logs | -2.206 |
| Rotatable Bond Count | 4.0 |
| Logd | 1.605 |
| Compound Name | (S)-3-(2-Amino-2-carboxyethyl)benzoic acid |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 209.069 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 209.069 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 209.2 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 1.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | 0.015353800000000029 |
| Inchi | InChI=1S/C10H11NO4/c11-8(10(14)15)5-6-2-1-3-7(4-6)9(12)13/h1-4,8H,5,11H2,(H,12,13)(H,14,15)/t8-/m0/s1 |
| Smiles | C1=CC(=CC(=C1)C(=O)O)C[C@@H](C(=O)O)N |
| Nring | 1.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Haplophyllum Acutifolium (Plant) Rel Props:Source_db:cmaup_ingredients