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CHEMISTRY
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ACTIVE PHARMA INGREDIENTS

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Chemistry

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Also known as: L-ornithine (4-methyl-2-oxopentanoate), 72087-37-7, 9k1y6v15zy, L-ornithine, mono(4-methyl-2-oxopentanoate), Unii-9k1y6v15zy, Einecs 276-323-8

Molecular Formula

C₁₁H₂₂N₂O₅

Molecular Weight

262.30 g/mol

InChI Key

UMQFXFDTFNTJRK-VWMHFEHESA-N

FDA UNII

9K1Y6V15ZY

1 2D Structure

L-Ornithine Alpha Keto Isocaproate

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

(2S)-2,5-diaminopentanoic acid;4-methyl-2-oxopentanoic acid

2.1.2 InChI

InChI=1S/C6H10O3.C5H12N2O2/c1-4(2)3-5(7)6(8)9;6-3-1-2-4(7)5(8)9/h4H,3H2,1-2H3,(H,8,9);4H,1-3,6-7H2,(H,8,9)/t;4-/m.0/s1

2.1.3 InChI Key

UMQFXFDTFNTJRK-VWMHFEHESA-N

2.1.4 Canonical SMILES

CC(C)CC(=O)C(=O)O.C(CC(C(=O)O)N)CN

2.1.5 Isomeric SMILES

CC(C)CC(=O)C(=O)O.C(C[C@@H](C(=O)O)N)CN

2.2 Other Identifiers

2.2.1 UNII

9K1Y6V15ZY

2.3 Synonyms

2.3.1 Depositor-Supplied Synonyms

1. L-ornithine (4-methyl-2-oxopentanoate)

2. 72087-37-7

3. 9k1y6v15zy

4. L-ornithine, Mono(4-methyl-2-oxopentanoate)

5. Unii-9k1y6v15zy

6. Einecs 276-323-8

7. Schembl1819448

8. Dtxsid90222416

9. L-ornithine(4-methyl-2-oxopentanoate)

10. L-ornithine .alpha.-ketoisocaproate

11. Ornithine 4-methyl-2-oxopentanoate

12. Q27272655

13. Pentanoic Acid, 4-methyl-2-oxo-, Compd. With L-ornithine (1:1)

2.4 Create Date

2007-02-08

3 Chemical and Physical Properties

Molecular Formula	C₁₁H₂₂N₂O₅
Molecular Weight	262.30 g/mol
Hydrogen Bond Donor Count	4
Hydrogen Bond Acceptor Count	7
Rotatable Bond Count	7
Exact Mass	262.15287181 g/mol
Monoisotopic Mass	262.15287181 g/mol
Topological Polar Surface Area	144 Å²
Heavy Atom Count	18
Formal Charge	0
Complexity	221
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	2