CAS 17193-40-7

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32 Related Intermediates

Chemistry

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Also known as: 17193-40-7, H-phe(4-no2)-ome.hcl, L-4-nitrophenylalanine methyl ester hydrochloride, 4-nitro-l-phenylalanine methyl ester hcl, (s)-4-nitrophenylalanine methyl ester hydrochloride, (s)-(+)-4-nitrophenylalanine methyl ester hydrochloride

Molecular Formula

C₁₀H₁₃ClN₂O₄

Molecular Weight

260.67 g/mol

InChI Key

BTHMRXRBXYHLRA-FVGYRXGTSA-N

1 2D Structure

CAS 17193-40-7

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

methyl (2S)-2-amino-3-(4-nitrophenyl)propanoate;hydrochloride

2.1.2 InChI

InChI=1S/C10H12N2O4.ClH/c1-16-10(13)9(11)6-7-2-4-8(5-3-7)12(14)15;/h2-5,9H,6,11H2,1H3;1H/t9-;/m0./s1

2.1.3 InChI Key

BTHMRXRBXYHLRA-FVGYRXGTSA-N

2.1.4 Canonical SMILES

COC(=O)C(CC1=CC=C(C=C1)[N+](=O)[O-])N.Cl

2.1.5 Isomeric SMILES

COC(=O)[C@H](CC1=CC=C(C=C1)[N+](=O)[O-])N.Cl

2.2 Synonyms

2.2.1 Depositor-Supplied Synonyms

1. 17193-40-7

2. H-phe(4-no2)-ome.hcl

3. L-4-nitrophenylalanine Methyl Ester Hydrochloride

4. 4-nitro-l-phenylalanine Methyl Ester Hcl

5. (s)-4-nitrophenylalanine Methyl Ester Hydrochloride

6. (s)-(+)-4-nitrophenylalanine Methyl Ester Hydrochloride

7. (s)-methyl 2-amino-3-(4-nitrophenyl)propanoate Hydrochloride

8. L-4-nitrophenylalanine Methyl Ester, Hcl

9. L-phenylalanine, 4-nitro-, Methyl Ester, Monohydrochloride

10. Methyl (2s)-2-amino-3-(4-nitrophenyl)propanoate Hydrochloride

11. P-nitrophenylalanine Methyl Ester Hydrochloride

12. Methyl (2s)-2-amino-3-(4-nitrophenyl)propanoate, Chloride

13. Methyl (2s)-2-amino-3-(4-nitrophenyl)propanoate;hydrochloride

14. P-nitro-l-phenylalanine Methyl Ester Hydrochloride

15. H-phe(4'-no2)-ome Hcl

16. Mfcd00135754

17. H-p-nitro-phe-ome Hcl

18. L-4-no2-phe-ome Hcl

19. H-phe(4-no2)-ome Hcl

20. L-4-nitrophenylalaninemethylesterhydrochloride

21. Methyl 4-nitro-l-phenylalaninate Hydrochloride

22. Schembl240404

23. Dtxsid00471074

24. Act04408

25. Akos015845829

26. Akos015891210

27. Akos025395655

28. Ac-3475

29. Am83109

30. Cs-w002416

31. Hy-w002416

32. L-4-nitrophenylalanine Methyl Ester Hcl

33. P-nitro-l-phenylalanine Methyl Ester Hcl

34. As-17441

35. N0878

36. 4-nitrophenylalanine Methylester Hydrochloride

37. 4-nitrophenylaianine Methyl Ester Hydrochloride

38. 4-nitrophenylalanine Methyl Ester Hydrochloride

39. Methyl-4-nitro-l-phenylalanate Monohydrochloride

40. 193n407

41. J-010782

42. 4-nitro-l-phenylalanine Methyl Ester Monohydrochloride

43. Methyl 4-nitro-l-phenylalaninate Hydrochloride (1:1)

44. 4-nitro-l-phenylalanine Methyl Ester Hydrochloride Salt

45. Methyl 4-nitro-l-phenylalaninate--hydrogen Chloride (1/1)

46. (s)-(+)-4-nitrophenylalanine Methyl Ester Hydrochloride, 97%

47. Methyl(2s)-2-amino-3-(4-nitrophenyl)propanoate Hydrochloride

48. (s)-2-amino-3-(4-nitro-phenyl)-propionic Acid Methyl Ester, Hydrochloride

49. (s)-alfa-amino-4-nitro Benzenepropanoic Acid Methyl Ester Hydrochloride

2.3 Create Date

2006-10-26

3 Chemical and Physical Properties

Molecular Formula	C₁₀H₁₃ClN₂O₄
Molecular Weight	260.67 g/mol
Hydrogen Bond Donor Count	2
Hydrogen Bond Acceptor Count	5
Rotatable Bond Count	4
Exact Mass	260.0563846 g/mol
Monoisotopic Mass	260.0563846 g/mol
Topological Polar Surface Area	98.1 Å²
Heavy Atom Count	17
Formal Charge	0
Complexity	256
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	2