CAS 124605-42-1

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Also known as: 124605-42-1, (2r,3s)-n-boc-3-phenylisoserine methyl ester, Methyl (2r,3s)-2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoate, (2r,3s)-n-tert-butoxycarbonyl-3-phenyl-isoserine methyl ester, Methyl (2r,3s)-n-tert-butoxycarbonyl-3-phenyl isoserinate, (2r,3s)-n-boc-3-phenylisoserinemethylester

Molecular Formula

C₁₅H₂₁NO₅

Molecular Weight

295.33 g/mol

InChI Key

NCALQERIBRYGOK-NWDGAFQWSA-N

1 2D Structure

CAS 124605-42-1

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

methyl (2R,3S)-2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoate

2.1.2 InChI

InChI=1S/C15H21NO5/c1-15(2,3)21-14(19)16-11(12(17)13(18)20-4)10-8-6-5-7-9-10/h5-9,11-12,17H,1-4H3,(H,16,19)/t11-,12+/m0/s1

2.1.3 InChI Key

NCALQERIBRYGOK-NWDGAFQWSA-N

2.1.4 Canonical SMILES

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

2.1.5 Isomeric SMILES

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

2.2 Synonyms

2.2.1 Depositor-Supplied Synonyms

1. 124605-42-1

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

3. Methyl (2r,3s)-2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoate

4. (2r,3s)-n-tert-butoxycarbonyl-3-phenyl-isoserine Methyl Ester

5. Methyl (2r,3s)-n-tert-butoxycarbonyl-3-phenyl Isoserinate

6. (2r,3s)-n-boc-3-phenylisoserinemethylester

7. Schembl6784979

8. Methyl(2r,3s)-n-tert-butoxycarbonyl-3-phenylisoserinate

9. Dtxsid501132493

10. Amy16006

11. Ac-517

12. Mfcd09037385

13. Zinc12506667

14. Akos015964432

15. Methyl (2r,3s)-3-[(tert-butoxycarbonyl)amino]-2-hydroxy-3-phenylpropanoate

16. As-11438

17. Cs-0022808

18. En300-88053

19. F14147

20. 605h421

21. Methyl (2r,3s)-3-t-butoxycarbonylamino-2-hydroxy-3-phenylpropionate

22. Methyl (2r,3s)-3-(tert-butoxycarbonylamino)-2-hydroxy-3-phenylpropanoate

23. (2r,3s)-2-hydroxy-3-(n-tertbutoxycarbonyl) Amino-3-phenyl-methyl Propionate

24. (2r,3s)-2-hydroxy-3-(tert-butoxycarbonylamino)-3-phenylpropionic Acid Methyl Ester

25. 3-(2,2-dimethyl-propoxycarbonylamino)-2-hydroxy-3-phenyl-propionic Acid Methyl Ester

26. Benzenepropanoic Acid, Beta-[[(1,1-dimethylethoxy)carbonyl]amino]-alpha-hydroxy-, Methyl Ester, (alphar,betas)-

27. Methyl (alphar,betas)-beta-[[(1,1-dimethylethoxy)carbonyl]amino]-alpha-hydroxybenzenepropanoate

2.3 Create Date

2006-10-26

3 Chemical and Physical Properties

Molecular Formula	C₁₅H₂₁NO₅
Molecular Weight	295.33 g/mol
XLogP3	1.7
Hydrogen Bond Donor Count	2
Hydrogen Bond Acceptor Count	5
Rotatable Bond Count	7
Exact Mass	295.14197277 g/mol
Monoisotopic Mass	295.14197277 g/mol
Topological Polar Surface Area	84.9 Å²
Heavy Atom Count	21
Formal Charge	0
Complexity	358
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