phenyl-Alanine
PubChem CID: 817923
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| Compound Synonyms | 705-61-3, phenyl-Alanine, (2S)-2-(phenylamino)propanoic acid, N-Phenylalanine, Alanine, N-phenyl-, phenyl-l-alanine, (2S)-2-anilinopropanoic acid, (S)-2-(Phenylamino)propanoic acid, SCHEMBL33928, DTXSID70355877, XWKAVQKJQBISOL-ZETCQYMHSA-N, (S)-2-(Phenylamino)propanoicacid, AKOS030606528, AS-56962, DB-213723, F95293, EN300-1132152 |
|---|---|
| Topological Polar Surface Area | 49.3 |
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 12.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 153.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 1.0 |
| Iupac Name | (2S)-2-anilinopropanoic acid |
| Prediction Hob | 1.0 |
| Xlogp | 1.9 |
| Molecular Formula | C9H11NO2 |
| Prediction Swissadme | 0.0 |
| Inchi Key | XWKAVQKJQBISOL-ZETCQYMHSA-N |
| Fcsp3 | 0.2222222222222222 |
| Logs | -1.441 |
| Rotatable Bond Count | 3.0 |
| Logd | 2.085 |
| Compound Name | phenyl-Alanine |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 165.079 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 165.079 |
| Hydrogen Bond Acceptor Count | 3.0 |
| Molecular Weight | 165.19 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 1.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -2.2331904000000002 |
| Inchi | InChI=1S/C9H11NO2/c1-7(9(11)12)10-8-5-3-2-4-6-8/h2-7,10H,1H3,(H,11,12)/t7-/m0/s1 |
| Smiles | C[C@@H](C(=O)O)NC1=CC=CC=C1 |
| Nring | 1.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Allium Sativum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Brassica Juncea (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 3. Outgoing r'ship
FOUND_INto/from Ginkgo Biloba (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 4. Outgoing r'ship
FOUND_INto/from Pinellia Ternata (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 5. Outgoing r'ship
FOUND_INto/from Sinapis Alba (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 6. Outgoing r'ship
FOUND_INto/from Ziziphus Jujuba (Plant) Rel Props:Source_db:cmaup_ingredients