1 2D Structure

2D Structure

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

calcium bis((3S)-3-methyl-2-oxopentanoate)

2.1.2 InChI

InChI=1S/2C6H10O3.Ca/c2*1-3-4(2)5(7)6(8)9;/h2*4H,3H2,1-2H3,(H,8,9);/q;;+2/p-2/t2*4-;/m00./s1

2.1.3 InChI Key

PTFSVYLXDCGPFY-SCGRZTRASA-L

2.2 Synonyms

2.2.1 Depositor-Supplied Synonyms

1. Akos025310661

2.3 Create Date

2015-04-21

3 Chemical and Physical Properties

Molecular Formula	C₁₂H₁₈CaO₆
Molecular Weight	298.35 g/mol
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	6
Rotatable Bond Count	8
Exact Mass	Da
Monoisotopic Mass	Da
Topological Polar Surface Area	114
Heavy Atom Count	19
Formal Charge	0
Complexity	294
Isotope Atom Count	0
Defined Atom Stereocenter Count	2
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently Bonded Unit Count	3

Calcium Alpha-ketoisoleucine