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Also known as: 158257-41-1, (s)-3-(benzyloxycarbonyl)-4-isopropyl-2,5-oxazolidinedione, Benzyl (4s)-2,5-dioxo-4-propan-2-yl-1,3-oxazolidine-3-carboxylate, Benzyl (4s)-2,5-dioxo-4-(propan-2-yl)-1,3-oxazolidine-3-carboxylate, Z-val-nca, 3-oxazolidinecarboxylic acid, 4-(1-methylethyl)-2,5-dioxo-, phenylmethyl ester, (4s)-
Molecular Formula
C14H15NO5
Molecular Weight
277.27  g/mol
InChI Key
PBXWOGVKYLPBQY-NSHDSACASA-N

158257-41-1
1 2D Structure

158257-41-1

2 Identification
2.1 Computed Descriptors
2.1.1 IUPAC Name
benzyl (4S)-2,5-dioxo-4-propan-2-yl-1,3-oxazolidine-3-carboxylate
2.1.2 InChI
InChI=1S/C14H15NO5/c1-9(2)11-12(16)20-14(18)15(11)13(17)19-8-10-6-4-3-5-7-10/h3-7,9,11H,8H2,1-2H3/t11-/m0/s1
2.1.3 InChI Key
PBXWOGVKYLPBQY-NSHDSACASA-N
2.1.4 Canonical SMILES
CC(C)C1C(=O)OC(=O)N1C(=O)OCC2=CC=CC=C2
2.1.5 Isomeric SMILES
CC(C)[C@H]1C(=O)OC(=O)N1C(=O)OCC2=CC=CC=C2
2.2 Synonyms
2.2.1 Depositor-Supplied Synonyms

1. 158257-41-1

2. (s)-3-(benzyloxycarbonyl)-4-isopropyl-2,5-oxazolidinedione

3. Benzyl (4s)-2,5-dioxo-4-propan-2-yl-1,3-oxazolidine-3-carboxylate

4. Benzyl (4s)-2,5-dioxo-4-(propan-2-yl)-1,3-oxazolidine-3-carboxylate

5. Z-val-nca

6. 3-oxazolidinecarboxylic Acid, 4-(1-methylethyl)-2,5-dioxo-, Phenylmethyl Ester, (4s)-

7. Schembl5166676

8. Dtxsid30453989

9. Cs-m3184

10. Mfcd00274015

11. Zb1796

12. Akos015911917

13. As-3214

14. Ac-31074

15. J-009486

16. (s)-benzyl4-isopropyl-2,5-dioxooxazolidine-3-carboxylate

17. (s)-4-(1-methylethyl)-2,5-dioxo-3-oxazolidinecarboxylic Acid Phenylmethyl Ester;n-cbz-l-valine N-carboxyanhydride

2.3 Create Date
2006-10-26
3 Chemical and Physical Properties
Molecular Weight 277.27 g/mol
Molecular Formula C14H15NO5
XLogP32.8
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count5
Rotatable Bond Count4
Exact Mass g/mol
Monoisotopic Mass g/mol
Topological Polar Surface Area72.9
Heavy Atom Count20
Formal Charge0
Complexity400
Isotope Atom Count0
Defined Atom Stereocenter Count1
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently Bonded Unit Count1

BUILDING BLOCK

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