1 2D Structure

2D Structure

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

benzyl (4S)-4-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]-2,5-dioxo-1,3-oxazolidine-3-carboxylate

2.1.2 InChI

InChI=1S/C18H21NO7/c1-18(2,3)26-14(20)10-9-13-15(21)25-17(23)19(13)16(22)24-11-12-7-5-4-6-8-12/h4-8,13H,9-11H2,1-3H3/t13-/m0/s1

2.1.3 InChI Key

IXXGFAPVXZTGEV-ZDUSSCGKSA-N

2.1.4 Canonical SMILES

CC(C)(C)OC(=O)CCC1C(=O)OC(=O)N1C(=O)OCC2=CC=CC=C2

2.1.5 Isomeric SMILES

CC(C)(C)OC(=O)CC[C@H]1C(=O)OC(=O)N1C(=O)OCC2=CC=CC=C2

2.2 Synonyms

2.2.1 Depositor-Supplied Synonyms

1. 178614-81-8

2. (s)-benzyl4-(3-(tert-butoxy)-3-oxopropyl)-2,5-dioxooxazolidine-3-carboxylate

2.3 Create Date

2016-05-17

3 Chemical and Physical Properties

Molecular Formula	C₁₈H₂₁NO₇
Molecular Weight	363.4 g/mol
XLogP3	2.6
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	7
Rotatable Bond Count	8
Exact Mass	363.13180201 g/mol
Monoisotopic Mass	363.13180201 g/mol
Topological Polar Surface Area	99.2 Å²
Heavy Atom Count	26
Formal Charge	0
Complexity	560
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

Glu(OtBu-)NCA