L-Asp(OtBu)NCA

Synopsis, Chemistry

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Also known as: 5545-52-8, N-cbz-l-aspartic acid 4-tert-butyl ester, (2s)-4-[(2-methylpropan-2-yl)oxy]-4-oxo-2-(phenylmethoxycarbonylamino)butanoic acid, N-benzyloxycarbonyl-l-aspartic acid 4-tert-butyl ester, 4-tert-butyl hydrogen n-((phenylmethoxy)carbonyl)-l-aspartate, Cbz-l-aspartic 4-tert-butyl ester

Molecular Formula

C₁₆H₂₁NO₆

Molecular Weight

323.34 g/mol

InChI Key

HLSLRFBLVZUVIE-LBPRGKRZSA-N

1 2D Structure

L-Asp(OtBu)NCA

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

(2S)-4-[(2-methylpropan-2-yl)oxy]-4-oxo-2-(phenylmethoxycarbonylamino)butanoic acid

2.1.2 InChI

InChI=1S/C16H21NO6/c1-16(2,3)23-13(18)9-12(14(19)20)17-15(21)22-10-11-7-5-4-6-8-11/h4-8,12H,9-10H2,1-3H3,(H,17,21)(H,19,20)/t12-/m0/s1

2.1.3 InChI Key

HLSLRFBLVZUVIE-LBPRGKRZSA-N

2.1.4 Canonical SMILES

CC(C)(C)OC(=O)CC(C(=O)O)NC(=O)OCC1=CC=CC=C1

2.1.5 Isomeric SMILES

CC(C)(C)OC(=O)C[C@@H](C(=O)O)NC(=O)OCC1=CC=CC=C1

2.2 Synonyms

2.2.1 Depositor-Supplied Synonyms

1. 5545-52-8

2. N-cbz-l-aspartic Acid 4-tert-butyl Ester

3. (2s)-4-[(2-methylpropan-2-yl)oxy]-4-oxo-2-(phenylmethoxycarbonylamino)butanoic Acid

4. N-benzyloxycarbonyl-l-aspartic Acid 4-tert-butyl Ester

5. 4-tert-butyl Hydrogen N-((phenylmethoxy)carbonyl)-l-aspartate

6. Cbz-l-aspartic 4-tert-butyl Ester

7. Z-l-aspartic Acid 4-tert-butyl Ester

8. Cbz-l-aspartic Acid 4-tert-butyl Ester

9. Z-asp(otbu)-oh.h2o

10. Mfcd00042857

11. (s)-2-(((benzyloxy)carbonyl)amino)-4-(tert-butoxy)-4-oxobutanoic Acid

12. Cbz-asp(obut)-oh

13. Z-asp(otbu)-oh.dcha

14. Einecs 226-912-0

15. Cbz-asp(o-t-bu)

16. Z-asp(o-tbu)-oh

17. Z-l-asp(otbu)-oh

18. Z-asp(otbu)-oh?2o

19. Schembl1143898

20. Dtxsid90204015

21. Zinc2391156

22. Akos015889943

23. Akos015924110

24. L-aspartic Acid, N-[(phenylmethoxy)carbonyl]-, 4-(1,1-dimethylethyl)ester

25. Cs-w011994

26. Hy-w011278

27. N-cbz-aspartic Acid 4-tert-butyl Ester

28. As-11713

29. Db-030162

30. Z-asp(otbu)-oh, >=98.0% (tlc)

31. M03044

32. 545z528

33. W-105562

34. N-(benzyloxycarbonyl)-3-(tert-butoxycarbonyl)-l-alanine

35. (s)-2-benzyloxycarbonylamino-succinic Acid 4-tert-butyl Ester

36. (s)-2-benzyloxycarbonylamino-succinic Acid-4-tert-butyl Ester

37. (s)-2-(benzyloxycarbonylamino)-4-tert-butoxy-4-oxobutanoic Acid

2.3 Create Date

2005-08-08

3 Chemical and Physical Properties

Molecular Formula	C₁₆H₂₁NO₆
Molecular Weight	323.34 g/mol
XLogP3	1.9
Hydrogen Bond Donor Count	2
Hydrogen Bond Acceptor Count	6
Rotatable Bond Count	9
Exact Mass	323.13688739 g/mol
Monoisotopic Mass	323.13688739 g/mol
Topological Polar Surface Area	102 Å²
Heavy Atom Count	23
Formal Charge	0
Complexity	423
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