1 2D Structure

2D Structure

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

oxan-4-ylmethyl (2S)-2-[(1-hydroxy-7-methyl-3H-2,1-benzoxaborole-6-carbonyl)amino]-3-methylbutanoate

2.1.2 InChI

InChI=1S/C20H28BNO6/c1-12(2)18(20(24)27-10-14-6-8-26-9-7-14)22-19(23)16-5-4-15-11-28-21(25)17(15)13(16)3/h4-5,12,14,18,25H,6-11H2,1-3H3,(H,22,23)/t18-/m0/s1

2.1.3 InChI Key

MCKPYEQRZUCJKI-SFHVURJKSA-N

2.1.4 Canonical SMILES

B1(C2=C(CO1)C=CC(=C2C)C(=O)NC(C(C)C)C(=O)OCC3CCOCC3)O

2.1.5 Isomeric SMILES

B1(C2=C(CO1)C=CC(=C2C)C(=O)N[C@@H](C(C)C)C(=O)OCC3CCOCC3)O

2.2 Synonyms

2.2.1 Depositor-Supplied Synonyms

1. An15368

2. 2152662-92-3

3. Ex-a7191

4. An-15368

2.3 Create Date

2019-12-07

3 Chemical and Physical Properties

Molecular Formula	C₂₀H₂₈BNO₆
Molecular Weight	389.3 g/mol
Hydrogen Bond Donor Count	2
Hydrogen Bond Acceptor Count	6
Rotatable Bond Count	7
Exact Mass	g/mol
Monoisotopic Mass	g/mol
Topological Polar Surface Area	94.1
Heavy Atom Count	28
Formal Charge	0
Complexity	553
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

AN15368

AN15368

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