(3S)-3-amino-3-phenylpropanoic acid
PubChem CID: 686704
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| Compound Synonyms | (s)-3-amino-3-phenylpropionic acid, 40856-44-8, (s)-3-amino-3-phenylpropanoic acid, (s)-beta-phenylalanine, (3S)-3-amino-3-phenylpropanoic acid, D-beta-Phenylalanine, MFCD01076238, (S)-3-amino-3-phenylpropanoate, (s)-3-amino-3-phenyl-propionic acid, (S)-3-Amino-3-phenylpropionicacid, SFE, L-beta-Phe-OH, s-beta-phenylalanine, (S)-ss-phenylalanine, L-b-Phe-OH, GZ5N3GS3WH, Cambridge id 5100473, Oprea1_051046, SCHEMBL123765, CHEBI:68525, UJOYFRCOTPUKAK-QMMMGPOBSA-N, (-)-3-Amino-3-phenylpropanoic acid, AKOS010394728, AKOS015853928, (betaS)-beta-Aminobenzenepropanoic acid, CS-W002743, FA50139, (3S)-3-azanyl-3-phenyl-propanoic acid, AS-19757, A2661, Benzenepropanoic acid, beta-amino-, (betaS)-, EN300-68310, C20488, A825324, Q27136994, Z756925772, 609-874-3 |
|---|---|
| Topological Polar Surface Area | 63.3 |
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 12.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 153.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 1.0 |
| Iupac Name | (3S)-3-amino-3-phenylpropanoic acid |
| Prediction Hob | 1.0 |
| Xlogp | -1.4 |
| Molecular Formula | C9H11NO2 |
| Prediction Swissadme | 0.0 |
| Inchi Key | UJOYFRCOTPUKAK-QMMMGPOBSA-N |
| Fcsp3 | 0.2222222222222222 |
| Logs | -0.371 |
| Rotatable Bond Count | 3.0 |
| Logd | 0.066 |
| Compound Name | (3S)-3-amino-3-phenylpropanoic acid |
| 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 | -0.1541903999999999 |
| Inchi | InChI=1S/C9H11NO2/c10-8(6-9(11)12)7-4-2-1-3-5-7/h1-5,8H,6,10H2,(H,11,12)/t8-/m0/s1 |
| Smiles | C1=CC=C(C=C1)[C@H](CC(=O)O)N |
| 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 - 2. Outgoing r'ship
FOUND_INto/from Brassica Juncea (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Ginkgo Biloba (Plant) Rel Props:Source_db:cmaup_ingredients - 4. Outgoing r'ship
FOUND_INto/from Pinellia Ternata (Plant) Rel Props:Source_db:cmaup_ingredients - 5. Outgoing r'ship
FOUND_INto/from Sinapis Alba (Plant) Rel Props:Source_db:cmaup_ingredients - 6. Outgoing r'ship
FOUND_INto/from Ziziphus Jujuba (Plant) Rel Props:Source_db:cmaup_ingredients