CAS 32981-85-4

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2 End Use APIs
30 Related Intermediates

Chemistry

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Also known as: 32981-85-4, Bz-rs-iser(3-ph)-ome, Methyl (2r,3s)-3-(benzoylamino)-2-hydroxy-3-phenylpropanoate, Methyl(2r,3s)-n-benzoyl-3-phenylisoserine, Benzenepropanoic acid, beta-(benzoylamino)-alpha-hydroxy-, methyl ester, (alphar,betas)-, Benzenepropanoic acid, b-(benzoylamino)-a-hydroxy-, methyl ester,(ar,bs)-

Molecular Formula

C₁₇H₁₇NO₄

Molecular Weight

299.32 g/mol

InChI Key

UYJLJICUXJPKTB-LSDHHAIUSA-N

1 2D Structure

CAS 32981-85-4

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

methyl (2R,3S)-3-benzamido-2-hydroxy-3-phenylpropanoate

2.1.2 InChI

InChI=1S/C17H17NO4/c1-22-17(21)15(19)14(12-8-4-2-5-9-12)18-16(20)13-10-6-3-7-11-13/h2-11,14-15,19H,1H3,(H,18,20)/t14-,15+/m0/s1

2.1.3 InChI Key

UYJLJICUXJPKTB-LSDHHAIUSA-N

2.1.4 Canonical SMILES

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

2.1.5 Isomeric SMILES

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

2.2 Synonyms

2.2.1 Depositor-Supplied Synonyms

1. 32981-85-4

2. Bz-rs-iser(3-ph)-ome

3. Methyl (2r,3s)-3-(benzoylamino)-2-hydroxy-3-phenylpropanoate

4. Methyl(2r,3s)-n-benzoyl-3-phenylisoserine

5. Benzenepropanoic Acid, Beta-(benzoylamino)-alpha-hydroxy-, Methyl Ester, (alphar,betas)-

6. Benzenepropanoic Acid, B-(benzoylamino)-a-hydroxy-, Methyl Ester,(ar,bs)-

7. 132074-01-2

8. Methyl (2r,3s)-3-benzamido-2-hydroxy-3-phenylpropanoate

9. Lkt-t 0104

10. N-benzoyl-(2r,3s)-3-phenylisoserine Methyl Ester

11. Methyl (2r,3s)-n-benzoylphenylisoserinate

12. Mls006011349

13. Schembl330450

14. Dtxsid80186619

15. Amy16035

16. Zinc5997224

17. Mfcd00673331

18. S9340

19. Akos015888974

20. Ccg-267456

21. Cs-w009961

22. Hy-w009245

23. Ds-18516

24. Smr002530167

25. Ft-0657543

26. F14223

27. 981c854

28. (-)-(2r,3s)-n-benzoyl-3-phenylisoserine Methyl Ester

29. (2r,3s)-(-)-n-benzoyl-3-phenylisoserine Methyl Ester

30. Methyl (2r,3s)-3-benzoylamino-2-hydroxy-3-phenylpropanoate

31. (2r,3s)-n-benzoyl-3-amino-2-hydroxy-3-phenylpropionic Acid Methyl Ester

32. Methyl(2r,3s)-3-(tert-butoxycarbonylamino)-2-hydroxy-3-phenylpropionate

33. (alphar,betas)-alpha-hydroxy-beta-(benzoylamino)hydrocinnamic Acid Methyl Ester

34. (2r,3s)-n-benzoyl-3-phenylisoserine Methyl Ester, (2r,3s)-2-hydroxy-3-n-benzoylamino-3-phenylmethyl Propionate

2.3 Create Date

2005-08-09

3 Chemical and Physical Properties

Molecular Formula	C₁₇H₁₇NO₄
Molecular Weight	299.32 g/mol
XLogP3	2
Hydrogen Bond Donor Count	2
Hydrogen Bond Acceptor Count	4
Rotatable Bond Count	6
Exact Mass	299.11575802 g/mol
Monoisotopic Mass	299.11575802 g/mol
Topological Polar Surface Area	75.6 Å²
Heavy Atom Count	22
Formal Charge	0
Complexity	373
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