(2S)-2-Amino-4-Oxo-4-Phenylmethoxybutanoic Acid

Synopsis, Chemistry

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(2S)-2-Amino-4-Oxo-4-Phenylmethoxybutanoic Acid

Also known as: 2177-63-1, L-aspartic acid 4-benzyl ester, L-aspartic acid beta-benzyl ester, 4-benzyl l-aspartate, Beta-benzyl l-aspartate, (2s)-2-amino-4-oxo-4-phenylmethoxybutanoic acid

Molecular Formula

C₁₁H₁₃NO₄

Molecular Weight

223.22 g/mol

InChI Key

VGALFAWDSNRXJK-VIFPVBQESA-N

FDA UNII

ZJ9URQ9GF6

1 2D Structure

(2S)-2-Amino-4-Oxo-4-Phenylmethoxybutanoic Acid

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

(2S)-2-amino-4-oxo-4-phenylmethoxybutanoic acid

2.1.2 InChI

InChI=1S/C11H13NO4/c12-9(11(14)15)6-10(13)16-7-8-4-2-1-3-5-8/h1-5,9H,6-7,12H2,(H,14,15)/t9-/m0/s1

2.1.3 InChI Key

VGALFAWDSNRXJK-VIFPVBQESA-N

2.1.4 Canonical SMILES

C1=CC=C(C=C1)COC(=O)CC(C(=O)O)N

2.1.5 Isomeric SMILES

C1=CC=C(C=C1)COC(=O)C[C@@H](C(=O)O)N

2.2 Other Identifiers

2.2.1 UNII

ZJ9URQ9GF6

2.3 Synonyms

2.3.1 MeSH Synonyms

1. Pbb-asp

2. Poly-beta-benzyl-aspartate

3. Poly-beta-benzyl-l-aspartate

2.3.2 Depositor-Supplied Synonyms

1. 2177-63-1

2. L-aspartic Acid 4-benzyl Ester

3. L-aspartic Acid Beta-benzyl Ester

4. 4-benzyl L-aspartate

5. Beta-benzyl L-aspartate

6. (2s)-2-amino-4-oxo-4-phenylmethoxybutanoic Acid

7. (s)-2-amino-4-(benzyloxy)-4-oxobutanoic Acid

8. Zj9urq9gf6

9. (2s)-2-amino-4-(benzyloxy)-4-oxobutanoic Acid

10. L-aspartic Acid, 4-(phenylmethyl) Ester

11. (2s)-2-azaniumyl-4-oxo-4-phenylmethoxybutanoate

12. Mfcd00037208

13. Asp(obzl)

14. Pbb-asp

15. Benzyl Hydrogen Beta-l-aspartate

16. Nsc-524167

17. Beta-benzyl Aspartate

18. H-asp(obz)-oh

19. H-asp-(obzl)-oh

20. Unii-zj9urq9gf6

21. Poly-beta-benzyl-aspartate

22. Poly-beta-benzyl-l-aspartate

23. 25248-99-1

24. Schembl730848

25. .beta.-benzyl Aspartate

26. Chembl4077582

27. Chebi:167842

28. Dtxsid101347319

29. Zinc156682

30. Einecs 218-541-8

31. Mfcd07778077

32. 4-(phenylmethyl) Hydrogen L-aspartate

33. Akos015888231

34. Akos015924123

35. Cs-w020671

36. Nsc 524167

37. Ds-13764

38. Hy-30230

39. B-1010

40. M03009

41. Benzyl Hydrogen Beta-l-aspartate;h-asp(obzl)-oh

42. 177a631

43. A851369

44. J-300068

45. L-aspartic Acid, 4-(phenylmethyl) Ester, Homopolymer

46. N-(2ct Resin)-l-asp(bzl)-oh (200-400 Mesh, > 0.3 Mmol/g)

2.4 Create Date

2005-08-08

3 Chemical and Physical Properties

Molecular Formula	C₁₁H₁₃NO₄
Molecular Weight	223.22 g/mol
XLogP3	-2
Hydrogen Bond Donor Count	2
Hydrogen Bond Acceptor Count	5
Rotatable Bond Count	6
Exact Mass	223.08445790 g/mol
Monoisotopic Mass	223.08445790 g/mol
Topological Polar Surface Area	89.6 Å²
Heavy Atom Count	16
Formal Charge	0
Complexity	248
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