L-Phenylalanine NCA

Synopsis, Chemistry

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Also known as: 14825-82-2, L-phe-nca, L-phenylalanine n-carboxyanhydride, (4s)-4-benzyl-1,3-oxazolidine-2,5-dione, 2,5-oxazolidinedione, 4-(phenylmethyl)-, (4s)-, (s)-4-benzyl-oxazolidine-2,5-dione

Molecular Formula

C₁₀H₉NO₃

Molecular Weight

191.18 g/mol

InChI Key

GQBIVYSGPXCELZ-QMMMGPOBSA-N

1 2D Structure

L-Phenylalanine NCA

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

(4S)-4-benzyl-1,3-oxazolidine-2,5-dione

2.1.2 InChI

InChI=1S/C10H9NO3/c12-9-8(11-10(13)14-9)6-7-4-2-1-3-5-7/h1-5,8H,6H2,(H,11,13)/t8-/m0/s1

2.1.3 InChI Key

GQBIVYSGPXCELZ-QMMMGPOBSA-N

2.1.4 Canonical SMILES

C1=CC=C(C=C1)CC2C(=O)OC(=O)N2

2.1.5 Isomeric SMILES

C1=CC=C(C=C1)C[C@H]2C(=O)OC(=O)N2

2.2 Synonyms

2.2.1 Depositor-Supplied Synonyms

1. 14825-82-2

2. L-phe-nca

3. L-phenylalanine N-carboxyanhydride

4. (4s)-4-benzyl-1,3-oxazolidine-2,5-dione

5. 2,5-oxazolidinedione, 4-(phenylmethyl)-, (4s)-

6. (s)-4-benzyl-oxazolidine-2,5-dione

7. (s)-(-)-4-benzyloxazolidine-2,5-dione

8. Mfcd03411306

9. 2,5-oxazolidinedione,4-(phenylmethyl)-, (4s)-

10. Phe-nca

11. L-phenylalanine Nca

12. Schembl1221080

13. Dtxsid50542763

14. Akos016842799

15. Zinc100022350

16. Cs-w022769

17. Ds-17916

18. (s)-4-(phenylmethyl)-2,5-oxazolidinedione

19. F10647

20. 2,5-oxazolidinedione,4-(phenylmethyl)-,(4s)-

21. A808749

22. J-008454

23. 4-benzyloxazolidine-2,5-dione;(s)-4-benzyloxazolidine-2,5-dione

2.3 Create Date

2007-02-08

3 Chemical and Physical Properties

Molecular Formula	C₁₀H₉NO₃
Molecular Weight	191.18 g/mol
XLogP3	1.5
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	3
Rotatable Bond Count	2
Exact Mass	191.058243149 g/mol
Monoisotopic Mass	191.058243149 g/mol
Topological Polar Surface Area	55.4 Å²
Heavy Atom Count	14
Formal Charge	0
Complexity	246
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