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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

CAS 1262750-76-4
1 2D Structure

CAS 1262750-76-4

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

BUILDING BLOCK

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