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2D Structure
Also known as: 961-69-3, Potassium (r,e)-2-((4-ethoxy-4-oxobut-2-en-2-yl)amino)-2-phenylacetate, 1262750-76-4, 2-[n-(d-phenylglycine)]crotonic acid ethyl ester potassium salt, Potassium;(2r)-2-[[(e)-4-ethoxy-4-oxobut-2-en-2-yl]amino]-2-phenylacetate, Potassium (r)-2-((4-ethoxy-4-oxobut-2-en-2-yl)amino)-2-phenylacetate
Molecular Formula
C14H16KNO4
Molecular Weight
301.38  g/mol
InChI Key
QMWWAEFYIXXXQW-VMEHJNRZSA-M

1 2D Structure

2D Structure

2 Identification
2.1 Computed Descriptors
2.1.1 IUPAC Name
potassium;(2R)-2-[[(E)-4-ethoxy-4-oxobut-2-en-2-yl]amino]-2-phenylacetate
2.1.2 InChI
InChI=1S/C14H17NO4.K/c1-3-19-12(16)9-10(2)15-13(14(17)18)11-7-5-4-6-8-11;/h4-9,13,15H,3H2,1-2H3,(H,17,18);/q;+1/p-1/b10-9+;/t13-;/m1./s1
2.1.3 InChI Key
QMWWAEFYIXXXQW-VMEHJNRZSA-M
2.1.4 Canonical SMILES
CCOC(=O)C=C(C)NC(C1=CC=CC=C1)C(=O)[O-].[K+]
2.1.5 Isomeric SMILES
CCOC(=O)/C=C(\C)/N[C@H](C1=CC=CC=C1)C(=O)[O-].[K+]
2.2 Synonyms
2.2.1 Depositor-Supplied Synonyms

1. 961-69-3

2. Potassium (r,e)-2-((4-ethoxy-4-oxobut-2-en-2-yl)amino)-2-phenylacetate

3. 1262750-76-4

4. 2-[n-(d-phenylglycine)]crotonic Acid Ethyl Ester Potassium Salt

5. Potassium;(2r)-2-[[(e)-4-ethoxy-4-oxobut-2-en-2-yl]amino]-2-phenylacetate

6. Potassium (r)-2-((4-ethoxy-4-oxobut-2-en-2-yl)amino)-2-phenylacetate

7. (r)-(-)-alpha-[(3-ethoxy-1-methyl-3-oxo-1-propenyl)amino]benzeneacetic Acid Potassium Salt

8. (r)-(-)-alpha-((3-ethoxy-1-methyl-3-oxo-1-propeny

9. Mfcd00137489

10. Akos016010495

11. As-15137

12. D82455

13. A845555

14. W-100146

15. N-methylbut-2-enoate Ethyl Ester D-(-)phenylglycine Potassium Salt

16. Potassium (r,e)-2-(4-ethoxy-4-oxobut-2-en-2-ylamino)-2-phenylacetate

17. Potassium(r,e)-2-((4-ethoxy-4-oxobut-2-en-2-yl)amino)-2-phenylacetate

18. (r)-(-)-alpha-[(3-ethoxy-1-methyl-3-oxo-1-propenyl)amino] Benzeneacetic Acid Potassium Salt

2.3 Create Date
2008-02-05
3 Chemical and Physical Properties
Molecular Weight 301.38 g/mol
Molecular Formula C14H16KNO4
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count5
Rotatable Bond Count7
Exact Mass301.07163948 g/mol
Monoisotopic Mass301.07163948 g/mol
Topological Polar Surface Area78.5 Ų
Heavy Atom Count20
Formal Charge0
Complexity351
Isotope Atom Count0
Defined Atom Stereocenter Count1
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count1
Undefined Bond Stereocenter Count0
Covalently Bonded Unit Count2