158257-41-1

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CHEMISTRY

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1 Suppliers, 1 End Use APIs, 8 Related Intermediates

1 Suppliers
1 End Use APIs
8 Related Intermediates

Chemistry

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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

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 Formula	C₁₄H₁₅NO₅
Molecular Weight	277.27 g/mol
XLogP3	2.8
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	5
Rotatable Bond Count	4
Exact Mass	g/mol
Monoisotopic Mass	g/mol
Topological Polar Surface Area	72.9
Heavy Atom Count	20
Formal Charge	0
Complexity	400
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