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CHEMISTRY
Discover Molecule Insights

ACTIVE PHARMA INGREDIENTS

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Chemistry

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Also known as: 114873-06-2, Boc-phe(3-me)-oh, Boc-3-methy-l-phenylalanine, (s)-2-((tert-butoxycarbonyl)amino)-3-(m-tolyl)propanoic acid, Boc-d-phe(3-me)-oh, Boc-l-3-methylphenylalanine

Molecular Formula

C₁₅H₂₁NO₄

Molecular Weight

279.33 g/mol

InChI Key

HBBXWMALJNZDOM-LBPRGKRZSA-N

1 2D Structure

M102

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

(2S)-3-(3-methylphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid

2.1.2 InChI

InChI=1S/C15H21NO4/c1-10-6-5-7-11(8-10)9-12(13(17)18)16-14(19)20-15(2,3)4/h5-8,12H,9H2,1-4H3,(H,16,19)(H,17,18)/t12-/m0/s1

2.1.3 InChI Key

HBBXWMALJNZDOM-LBPRGKRZSA-N

2.1.4 Canonical SMILES

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

2.1.5 Isomeric SMILES

CC1=CC(=CC=C1)C[C@@H](C(=O)O)NC(=O)OC(C)(C)C

2.2 Synonyms

2.2.1 Depositor-Supplied Synonyms

1. 114873-06-2

2. Boc-phe(3-me)-oh

3. Boc-3-methy-l-phenylalanine

4. (s)-2-((tert-butoxycarbonyl)amino)-3-(m-tolyl)propanoic Acid

5. Boc-d-phe(3-me)-oh

6. Boc-l-3-methylphenylalanine

7. (2s)-3-(3-methylphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic Acid

8. Schembl16423

9. Boc-l-3-methyl Phenylalanine

10. Dtxsid00921524

11. L-phenylalanine, N-[(1,1-dimethylethoxy)carbonyl]-3-methyl-

12. Zinc2386873

13. Mfcd01862944

14. Akos015836522

15. Akos015895346

16. Ac-9924

17. Am83421

18. Cs-w012282

19. As-14666

20. Boc-phe(3-me)-oh, >=98.0% (tlc)

21. 3-methyl-n-(t-butoxycarbonyl)-l-phenylalanine

22. 73m062

23. A50146

24. N-(tert-butoxycarbonyl)-3-methyl-l-phenylalanine

25. Boc-l-3-methylphenylalanine (boc-l-phe(3-me)-oh)

26. J-003145

27. (s)-2-(tert-butoxycarbonylamino)-3-m-tolylpropanoic Acid

28. N-[tert-butoxy(hydroxy)methylidene]-3-methylphenylalanine

29. (2s)-2-{[(tert-butoxy)carbonyl]amino}-3-(3-methylphenyl)propanoic Acid

2.3 Create Date

2005-07-19

3 Chemical and Physical Properties

Molecular Formula	C₁₅H₂₁NO₄
Molecular Weight	279.33 g/mol
XLogP3	2.5
Hydrogen Bond Donor Count	2
Hydrogen Bond Acceptor Count	4
Rotatable Bond Count	6
Exact Mass	279.14705815 g/mol
Monoisotopic Mass	279.14705815 g/mol
Topological Polar Surface Area	75.6 Å²
Heavy Atom Count	20
Formal Charge	0
Complexity	348
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