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Chemistry

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Also known as: 51828-96-7, Calcium (s)-3-methyl-2-oxopentanoate, Alpha-keto-isoleucine calcium salt, Calcium;(3s)-3-methyl-2-oxopentanoate, 85rj2n890t, Unii-85rj2n890t

Molecular Formula

C₁₂H₁₈CaO₆

Molecular Weight

298.35 g/mol

InChI Key

PTFSVYLXDCGPFY-SCGRZTRASA-L

FDA UNII

85RJ2N890T

1 2D Structure

Calcium (S)-3-methyl-2-oxovalerate

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

calcium;(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 Other Identifiers

2.2.1 UNII

85RJ2N890T

2.3 Synonyms

2.3.1 Depositor-Supplied Synonyms

1. 51828-96-7

2. Calcium (s)-3-methyl-2-oxopentanoate

3. Alpha-keto-isoleucine Calcium Salt

4. Calcium;(3s)-3-methyl-2-oxopentanoate

5. 85rj2n890t

6. Unii-85rj2n890t

7. Einecs 257-458-1

8. Keto-isoleucine Calcium

9. Dtxsid20199788

10. Alpha-keto-isoleucine Calcium

11. Calcium(s)-3-methyl-2-oxopentanoate

12. (3s)-calcium 3-methyl-2-oxo-pentanoate

13. .alpha.-keto-isoleucine Calcium Salt

14. Ns00088612

15. Alpha-keto-isoleucine Calcium [who-dd]

16. Calcium 3-methyl-2-oxovalerate, (3s)-

17. Calcium 3-methyl-2-oxo-pentanoate, (3s)-

18. Q27269667

19. Pentanoic Acid, 3-methyl-2-oxo-, Calcium Salt, (s)-

2.4 Create Date

2007-12-05

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	4
Exact Mass	Da
Monoisotopic Mass	Da
Topological Polar Surface Area	114
Heavy Atom Count	19
Formal Charge	0
Complexity	123
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