4-Amino-3-Phenyl-Butyric Acid

Synopsis, Chemistry

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Also known as: 35568-36-6, (3r)-4-amino-3-phenylbutanoic acid, 4-amino-3-phenylbutyric acid, (r)-, 5p4yg4pu0z, Chembl53073, R-(-)-beta-phenyl-gaba

Molecular Formula

C₁₀H₁₃NO₂

Molecular Weight

179.22 g/mol

InChI Key

DAFOCGYVTAOKAJ-VIFPVBQESA-N

FDA UNII

5P4YG4PU0Z

1 2D Structure

4-Amino-3-Phenyl-Butyric Acid

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

(3R)-4-amino-3-phenylbutanoic acid

2.1.2 InChI

InChI=1S/C10H13NO2/c11-7-9(6-10(12)13)8-4-2-1-3-5-8/h1-5,9H,6-7,11H2,(H,12,13)/t9-/m0/s1

2.1.3 InChI Key

DAFOCGYVTAOKAJ-VIFPVBQESA-N

2.1.4 Canonical SMILES

C1=CC=C(C=C1)C(CC(=O)O)CN

2.1.5 Isomeric SMILES

C1=CC=C(C=C1)[C@@H](CC(=O)O)CN

2.2 Other Identifiers

2.2.1 UNII

5P4YG4PU0Z

2.3 Synonyms

2.3.1 Depositor-Supplied Synonyms

1. 35568-36-6

2. (3r)-4-amino-3-phenylbutanoic Acid

3. 4-amino-3-phenylbutyric Acid, (r)-

4. 5p4yg4pu0z

5. Chembl53073

6. R-(-)-beta-phenyl-gaba

7. Unii-5p4yg4pu0z

8. (r)-phenibut

9. L-beta-phenyl-gamma-aminobutyric Acid

10. Schembl351501

11. Benzenepropanoic Acid, Beta-(aminomethyl)-, (betar)-

12. Zinc52604

13. (r)-4-amino-3-phenylbutanoicacid

14. (r)-4-amino-3-phenylbutyric Acid

15. Bdbm50007119

16. R-(-)-.beta.-phenyl-gaba

17. Akos006318425

18. (r)-(-)-4-amino-3-phenylbutyric Acid

19. Ac-22389

20. A6214

21. 568a366

22. L-.beta.-phenyl-.gamma.-aminobutyric Acid

23. Q27262676

24. Benzenepropanoic Acid, .beta.-(aminomethyl)-, (.beta.r)-

2.4 Create Date

2005-07-07

3 Chemical and Physical Properties

Molecular Formula	C₁₀H₁₃NO₂
Molecular Weight	179.22 g/mol
XLogP3	-1.6
Hydrogen Bond Donor Count	2
Hydrogen Bond Acceptor Count	3
Rotatable Bond Count	4
Exact Mass	179.094628657 g/mol
Monoisotopic Mass	179.094628657 g/mol
Topological Polar Surface Area	63.3 Å²
Heavy Atom Count	13
Formal Charge	0
Complexity	164
Isotope Atom Count	0
Defined Atom Stereocenter Count	1
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently Bonded Unit Count	1