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 Formula	C₁₄H₁₆KNO₄
Molecular Weight	301.38 g/mol
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	5
Rotatable Bond Count	7
Exact Mass	301.07163948 g/mol
Monoisotopic Mass	301.07163948 g/mol
Topological Polar Surface Area	78.5 Å²
Heavy Atom Count	20
Formal Charge	0
Complexity	351
Isotope Atom Count	0
Defined Atom Stereocenter Count	1
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	1
Undefined Bond Stereocenter Count	0
Covalently Bonded Unit Count	2

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