CAS 156474-22-5

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Chemistry

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Also known as: 156474-22-5, Threo-n-boc-d-phenylalanine epoxide, 98818-35-0, (2s,3r)-3-(tert-butoxycarbonylamino)-1,2-epoxy-4-phenylbutane, Tert-butyl n-[(1r)-1-[(2s)-oxiran-2-yl]-2-phenylethyl]carbamate, Mfcd08061626

Molecular Formula

C₁₅H₂₁NO₃

Molecular Weight

263.33 g/mol

InChI Key

NVPOUMXZERMIJK-CHWSQXEVSA-N

1 2D Structure

CAS 156474-22-5

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

tert-butyl N-[(1R)-1-[(2S)-oxiran-2-yl]-2-phenylethyl]carbamate

2.1.2 InChI

InChI=1S/C15H21NO3/c1-15(2,3)19-14(17)16-12(13-10-18-13)9-11-7-5-4-6-8-11/h4-8,12-13H,9-10H2,1-3H3,(H,16,17)/t12-,13-/m1/s1

2.1.3 InChI Key

NVPOUMXZERMIJK-CHWSQXEVSA-N

2.1.4 Canonical SMILES

CC(C)(C)OC(=O)NC(CC1=CC=CC=C1)C2CO2

2.1.5 Isomeric SMILES

CC(C)(C)OC(=O)N[C@H](CC1=CC=CC=C1)[C@H]2CO2

2.2 Synonyms

2.2.1 Depositor-Supplied Synonyms

1. 156474-22-5

2. Threo-n-boc-d-phenylalanine Epoxide

3. 98818-35-0

4. (2s,3r)-3-(tert-butoxycarbonylamino)-1,2-epoxy-4-phenylbutane

5. Tert-butyl N-[(1r)-1-[(2s)-oxiran-2-yl]-2-phenylethyl]carbamate

6. Mfcd08061626

7. Rel-tert-butyl ((r)-1-((s)-oxiran-2-yl)-2-phenylethyl)carbamate

8. Schembl5865405

9. Zinc4977933

10. Thred-n-boc-d-phenylalanine Epoxide

11. Akos016843910

12. Bs-15259

13. Cs-0154589

14. F20656

15. (2s,3r)-1,2-epoxy-(boc Amino)-4-phenylbutane

16. (2s,3r)-1,2-epoxy-3-(boc-amino)-4-phenylbutane

17. Tert-butyl (r)-1-((s)-oxiran-2-yl)-2-phenylethylcarbamate

18. (2s,3r)-3-[(t-butoxycarbonyl)amino]-4-phenyl-1,2-epoxybutane

19. Rel-tert-butyl((r)-1-((s)-oxiran-2-yl)-2-phenylethyl)carbamate

2.3 Create Date

2006-10-26

3 Chemical and Physical Properties

Molecular Formula	C₁₅H₂₁NO₃
Molecular Weight	263.33 g/mol
XLogP3	2.6
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	3
Rotatable Bond Count	6
Exact Mass	263.15214353 g/mol
Monoisotopic Mass	263.15214353 g/mol
Topological Polar Surface Area	50.9 Å²
Heavy Atom Count	19
Formal Charge	0
Complexity	305
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