Glu-(OBZL)-NCA

Synopsis, Chemistry

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Also known as: 3190-71-4, H-glu(obzl)-nca, Benzyl 3-[(4s)-2,5-dioxo-1,3-oxazolidin-4-yl]propanoate, Benzyl (s)-3-(2,5-dioxooxazolidin-4-yl)propanoate, Glutamic acid,5-benzyl ester,nca, (4s)-2,5-dioxo-4-oxazolidinepropanoic acid phenylmethyl ester

Molecular Formula

C₁₃H₁₃NO₅

Molecular Weight

263.25 g/mol

InChI Key

UGCBVSDSTGUPBC-JTQLQIEISA-N

1 2D Structure

Glu-(OBZL)-NCA

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

benzyl 3-[(4S)-2,5-dioxo-1,3-oxazolidin-4-yl]propanoate

2.1.2 InChI

InChI=1S/C13H13NO5/c15-11(18-8-9-4-2-1-3-5-9)7-6-10-12(16)19-13(17)14-10/h1-5,10H,6-8H2,(H,14,17)/t10-/m0/s1

2.1.3 InChI Key

UGCBVSDSTGUPBC-JTQLQIEISA-N

2.1.4 Canonical SMILES

C1=CC=C(C=C1)COC(=O)CCC2C(=O)OC(=O)N2

2.1.5 Isomeric SMILES

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

2.2 Synonyms

2.2.1 Depositor-Supplied Synonyms

1. 3190-71-4

2. H-glu(obzl)-nca

3. Benzyl 3-[(4s)-2,5-dioxo-1,3-oxazolidin-4-yl]propanoate

4. Benzyl (s)-3-(2,5-dioxooxazolidin-4-yl)propanoate

5. Glutamic Acid,5-benzyl Ester,nca

6. (4s)-2,5-dioxo-4-oxazolidinepropanoic Acid Phenylmethyl Ester

7. Mfcd11046651

8. Benzyl (s)-2,5-dioxooxazolidine-4-propanoate

9. L-glu(obzl)-nca

10. 4-oxazolidinepropanoic Acid, 2,5-dioxo-, Phenylmethyl Ester, (s)-

11. Schembl7013306

12. Dtxsid40431091

13. Act10786

14. Amy22754

15. Akos015914196

16. Zinc100023048

17. Cs-w005557

18. Fd21374

19. Ds-15119

20. A851323

21. (s)-benzyl3-(2,5-dioxooxazolidin-4-yl)propanoate

22. Epsilon-benzyl-l-glutamic Acid Carboxylic Anhydride

23. J-650078

2.3 Create Date

2006-10-25

3 Chemical and Physical Properties

Molecular Formula	C₁₃H₁₃NO₅
Molecular Weight	263.25 g/mol
XLogP3	1.2
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	5
Rotatable Bond Count	6
Exact Mass	263.07937252 g/mol
Monoisotopic Mass	263.07937252 g/mol
Topological Polar Surface Area	81.7 Å²
Heavy Atom Count	19
Formal Charge	0
Complexity	362
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