CAS 114457-94-2

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Also known as: 114457-94-2, N-(pyrazinylcarbonyl)-l-phenylalanine, N-pyrazinylcarbonyl-l-phenylalanine, (s)-3-phenyl-2-[(pyrazin-2-ylcarbonyl)amino] propanoic acid, (2s)-3-phenyl-2-(pyrazine-2-carbonylamino)propanoic acid, Bortezomib (m4)

Molecular Formula

C₁₄H₁₃N₃O₃

Molecular Weight

271.27 g/mol

InChI Key

DWYZPDHMMZGQAP-NSHDSACASA-N

FDA UNII

9R67B83S2T

1 2D Structure

CAS 114457-94-2

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

(2S)-3-phenyl-2-(pyrazine-2-carbonylamino)propanoic acid

2.1.2 InChI

InChI=1S/C14H13N3O3/c18-13(12-9-15-6-7-16-12)17-11(14(19)20)8-10-4-2-1-3-5-10/h1-7,9,11H,8H2,(H,17,18)(H,19,20)/t11-/m0/s1

2.1.3 InChI Key

DWYZPDHMMZGQAP-NSHDSACASA-N

2.1.4 Canonical SMILES

C1=CC=C(C=C1)CC(C(=O)O)NC(=O)C2=NC=CN=C2

2.1.5 Isomeric SMILES

C1=CC=C(C=C1)C[C@@H](C(=O)O)NC(=O)C2=NC=CN=C2

2.2 Other Identifiers

2.2.1 UNII

9R67B83S2T

2.3 Synonyms

2.3.1 Depositor-Supplied Synonyms

1. 114457-94-2

2. N-(pyrazinylcarbonyl)-l-phenylalanine

3. N-pyrazinylcarbonyl-l-phenylalanine

4. (s)-3-phenyl-2-[(pyrazin-2-ylcarbonyl)amino] Propanoic Acid

5. (2s)-3-phenyl-2-(pyrazine-2-carbonylamino)propanoic Acid

6. Bortezomib (m4)

7. (s)-3-phenyl-2-[(pyrazine-2-carbonyl)-amino]-propionic Acid

8. L-phenylalanine, N-(pyrazinylcarbonyl)-

9. 9r67b83s2t

10. N-(pyrazinylcarbonyl)-l-phenylalanine , (+)-

11. (s)-3-phenyl-2-(((pyrazin-2-yl)carbonyl)amino)propanoic Acid

12. (s)-3-phenyl-2-[[(pyrazin-2-yl)carbonyl]amino]propanoic Acid

13. (s)-3-phenyl-2-((pyrazin-2-ylcarbonyl)amino)propanoic Acid

14. (s)-3-phenyl-2-[(pyrazin-2-ylcarbonyl)amino]propanoic Acid

15. L-phenylalanine, N-(2-pyrazinylcarbonyl)-

16. Mfcd09800536

17. Pyrazine-2-carbonylphenylalanine

18. Bortezomib Impurity B

19. 1093959-75-1

20. N-(pyrazine-2-yl-carbonyl)-l-phenylalanine

21. Schembl535687

22. Unii-9r67b83s2t

23. (s)-3-phenyl-2-(pyrazine-2-carboxamido)propanoicacid

24. N-pyrazineformyl-l-phenylalanine

25. Chembl4557886

26. Amy1063

27. Dtxsid80567409

28. Zinc16698311

29. Akos010373022

30. Ac-9333

31. Cs-w020144

32. N-(pyrazine-2-carbonyl)-l-phenylalanine

33. As-18728

34. N-(pyrazine-2-ylcarbonyl)-l-phenylalanine

35. Db-032318

36. P2068

37. A803186

38. Q-102519

39. (s)-3-phenyl-2-(pyrazine-2-carboxamido) Propanoic Acid

40. (2s)-3-phenyl-2-[[(pyrazin-2-yl)carbonyl]amino]propanoic Acid

2.4 Create Date

2007-02-09

3 Chemical and Physical Properties

Molecular Formula	C₁₄H₁₃N₃O₃
Molecular Weight	271.27 g/mol
XLogP3	1
Hydrogen Bond Donor Count	2
Hydrogen Bond Acceptor Count	5
Rotatable Bond Count	5
Exact Mass	271.09569129 g/mol
Monoisotopic Mass	271.09569129 g/mol
Topological Polar Surface Area	92.2 Å²
Heavy Atom Count	20
Formal Charge	0
Complexity	343
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