Alanine -N-Carboxyanhydride

Synopsis, Chemistry

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Also known as: 84793-24-8, Ethyl (2s)-2-[(4s)-4-methyl-2,5-dioxo-1,3-oxazolidin-3-yl]-4-phenylbutanoate, N-[1-(s)-ethoxycarbonyl-3-phenylpropyl]-l-alanine-n-carboxyanhydride, Nq2zf6yuh8, N-[1-(s)-(+)-ethoxycarbonyl-3-phenylpropyl]-l-alanyl carboxyanhydride, Ethyl (s)-2-[(s)-4-methyl-2,5-dioxo-3-oxazolidinyl]-4-phenylbutanoate

Molecular Formula

C₁₆H₁₉NO₅

Molecular Weight

305.32 g/mol

InChI Key

GFZFELCFSBCPDB-AAEUAGOBSA-N

FDA UNII

NQ2ZF6YUH8

1 2D Structure

Alanine -N-Carboxyanhydride

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

ethyl (2S)-2-[(4S)-4-methyl-2,5-dioxo-1,3-oxazolidin-3-yl]-4-phenylbutanoate

2.1.2 InChI

InChI=1S/C16H19NO5/c1-3-21-15(19)13(10-9-12-7-5-4-6-8-12)17-11(2)14(18)22-16(17)20/h4-8,11,13H,3,9-10H2,1-2H3/t11-,13-/m0/s1

2.1.3 InChI Key

GFZFELCFSBCPDB-AAEUAGOBSA-N

2.1.4 Canonical SMILES

CCOC(=O)C(CCC1=CC=CC=C1)N2C(C(=O)OC2=O)C

2.1.5 Isomeric SMILES

CCOC(=O)[C@H](CCC1=CC=CC=C1)N2[C@H](C(=O)OC2=O)C

2.2 Other Identifiers

2.2.1 UNII

NQ2ZF6YUH8

2.3 Synonyms

2.3.1 Depositor-Supplied Synonyms

1. 84793-24-8

2. Ethyl (2s)-2-[(4s)-4-methyl-2,5-dioxo-1,3-oxazolidin-3-yl]-4-phenylbutanoate

3. N-[1-(s)-ethoxycarbonyl-3-phenylpropyl]-l-alanine-n-carboxyanhydride

4. Nq2zf6yuh8

5. N-[1-(s)-(+)-ethoxycarbonyl-3-phenylpropyl]-l-alanyl Carboxyanhydride

6. Ethyl (s)-2-[(s)-4-methyl-2,5-dioxo-3-oxazolidinyl]-4-phenylbutanoate

7. Ethyl (s)-2-[(s)-4-methyl-2,5-dioxo-1,3-oxazolidin-3-yl]-4-phenylbutyrate

8. N-[1-(s)-(ethoxycarbony1)-3-phenylpropyl]-l-alanine-n-carboxyanhydride

9. Ethyl (s)-2-((s)-4-methyl-2,5-dioxo-1,3-oxazolidin-3-yl)-4-phenylbutyrate

10. N-(1(s)-ethoxycarbonyl-3-phenylpropyl)-l-alanine N-carboxyanhydride

11. Mfcd00272296

12. Ethyl (2s)-2-((4s)-4-methyl-2,5-dioxo-1,3-oxazolidin-3-yl)-4-phenylbutanoate

13. Unii-nq2zf6yuh8

14. Ec 430-360-8

15. Schembl1998125

16. Dtxsid10432893

17. N-(1-(s)-ethoxycarbonyl-3-phenylpropyl)-l-alanyl-n-carboxyanhydride

18. Akos015920229

19. Zinc100009575

20. Cs-w012094

21. Ac-17998

22. As-72504

23. E1423

24. F11553

25. 793e248

26. A840927

27. J-520479

28. N-(1-(s)-ethoxycarbonyl-3-phenylpropyl)-1-alanyl-carboxyanhydride

29. Ethyl(s)-2-[(s)-4-methyl-2,5-dioxo-3-oxazolidinyl]-4-phenylbutanoate

30. N-[1-(s)-(ethoxycarbony1)-3-phenylpropyl]-l-alanine-ncarboxyanhydride

31. (2s)-2-[(4s)-4-methyl-2,5-dioxo-3-oxazolidinyl]-4-phenylbutanoic Acid Ethyl Ester

32. N-((s)-1-ethoxycarbonyl-3-phenylpropyl)-l-alanine-n-carboxylic Anhydride

33. N-[1-(s)-(+)-ethoxycarbonyl-3-phenylpropyl]-l-alanyl Carboxyanhydride, 97%

34. N-[1-(s)-ethoxycarbonyl-3-phenylpropyl]-n-carboxy-l-alanine Anhydride (nepa-nca)

35. N-[1-(s)-ethoxycarbonyl-3-phenylpropyl]-n-carboxy-l-alanine Anhydride(nepa-nca)

36. 3-oxazolidineacetic Acid, 4-methyl-2,5-dioxo-.alpha.-(2-phenylethyl)-, Ethyl Ester, (.alpha.s,4s)-

37. Ethyl (.alpha.s,4s)-4-methyl-2,5-dioxo-.alpha.-(2-phenylethyl)-3-oxazolidineacetate

38. Ethyl (2s)-2-[(4s)-4-methyl-2,5-bis(oxidanylidene)-1,3-oxazolidin-3-yl]-4-phenyl-butanoate

2.4 Create Date

2006-10-25

3 Chemical and Physical Properties

Molecular Formula	C₁₆H₁₉NO₅
Molecular Weight	305.32 g/mol
XLogP3	2.7
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	5
Rotatable Bond Count	7
Exact Mass	305.12632271 g/mol
Monoisotopic Mass	305.12632271 g/mol
Topological Polar Surface Area	72.9 Å²
Heavy Atom Count	22
Formal Charge	0
Complexity	430
Isotope Atom Count	0
Defined Atom Stereocenter Count	2
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently Bonded Unit Count	1