Ornithine Phenylacetate

Synopsis, Chemistry

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Also known as: L-op, Ocr-002, Ornithine phenylacetate [usan], 952154-79-9, 9d6yz105sn, Op

Molecular Formula

C₁₃H₂₀N₂O₄

Molecular Weight

268.31 g/mol

InChI Key

LRSYFEZBIMVWRY-VWMHFEHESA-N

FDA UNII

9D6YZ105SN

1 2D Structure

Ornithine Phenylacetate

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

(2S)-2,5-diaminopentanoic acid;2-phenylacetic acid

2.1.2 InChI

InChI=1S/C8H8O2.C5H12N2O2/c9-8(10)6-7-4-2-1-3-5-7;6-3-1-2-4(7)5(8)9/h1-5H,6H2,(H,9,10);4H,1-3,6-7H2,(H,8,9)/t;4-/m.0/s1

2.1.3 InChI Key

LRSYFEZBIMVWRY-VWMHFEHESA-N

2.1.4 Canonical SMILES

C1=CC=C(C=C1)CC(=O)O.C(CC(C(=O)O)N)CN

2.1.5 Isomeric SMILES

C1=CC=C(C=C1)CC(=O)O.C(C[C@@H](C(=O)O)N)CN

2.2 Other Identifiers

2.2.1 UNII

9D6YZ105SN

2.3 Synonyms

2.3.1 Depositor-Supplied Synonyms

1. L-op

2. Ocr-002

3. Ornithine Phenylacetate [usan]

4. 952154-79-9

5. 9d6yz105sn

6. Op

7. Ornithine Phenylacetate (usan)

8. L-ornithine Phenylacetate

9. Unii-9d6yz105sn

10. Op [ammonia Detoxifying Agent]

11. L-ornithine Phenyl Acetate

12. Schembl1702338

13. Chembl4297204

14. Dtxsid90241788

15. Mnk-6105

16. At24078

17. Ornithine Phenylacetate [who-dd]

18. L-ornithine, Benzeneacetate (1:1)

19. D09942

20. Q27272385

21. (2s)-2,5-diaminopentanoic Acid Phenylacetate (1:1)

2.4 Create Date

2009-11-09

3 Chemical and Physical Properties

Molecular Formula	C₁₃H₂₀N₂O₄
Molecular Weight	268.31 g/mol
Hydrogen Bond Donor Count	4
Hydrogen Bond Acceptor Count	6
Rotatable Bond Count	6
Exact Mass	268.14230712 g/mol
Monoisotopic Mass	268.14230712 g/mol
Topological Polar Surface Area	127 Å²
Heavy Atom Count	19
Formal Charge	0
Complexity	209
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