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CAS 1332524-01-2
Also known as: 1332524-01-2, N-[3-fluoro-4-[(methylamino)carbonyl]phenyl]-2-methylalanine methyl ester, Methyl 2-((3-fluoro-4-(methylcarbamoyl)-phenyl)amino)-2-methylpropanoate, Methyl 2-[3-fluoro-4-(methylcarbamoyl)anilino]-2-methylpropanoate, N-(3-fluoro-4-((methylamino)carbonyl)phenyl)-2-methylalanine methyl ester, Schembl2411518
Molecular Formula
C13H17FN2O3
Molecular Weight
268.28  g/mol
InChI Key
MLHUTKWFDCMHQO-UHFFFAOYSA-N

1 2D Structure

CAS 1332524-01-2

2 Identification
2.1 Computed Descriptors
2.1.1 IUPAC Name
methyl 2-[3-fluoro-4-(methylcarbamoyl)anilino]-2-methylpropanoate
2.1.2 InChI
InChI=1S/C13H17FN2O3/c1-13(2,12(18)19-4)16-8-5-6-9(10(14)7-8)11(17)15-3/h5-7,16H,1-4H3,(H,15,17)
2.1.3 InChI Key
MLHUTKWFDCMHQO-UHFFFAOYSA-N
2.1.4 Canonical SMILES
CC(C)(C(=O)OC)NC1=CC(=C(C=C1)C(=O)NC)F
2.2 Synonyms
2.2.1 Depositor-Supplied Synonyms

1. 1332524-01-2

2. N-[3-fluoro-4-[(methylamino)carbonyl]phenyl]-2-methylalanine Methyl Ester

3. Methyl 2-((3-fluoro-4-(methylcarbamoyl)-phenyl)amino)-2-methylpropanoate

4. Methyl 2-[3-fluoro-4-(methylcarbamoyl)anilino]-2-methylpropanoate

5. N-(3-fluoro-4-((methylamino)carbonyl)phenyl)-2-methylalanine Methyl Ester

6. Schembl2411518

7. Amy16510

8. Bcp14593

9. Cs-m2261

10. Hy-i0125

11. Mfcd22581652

12. Akos024262442

13. Alanine, N-[3-fluoro-4-[(methylamino)carbonyl]phenyl]-2-methyl-, Methyl Ester

14. Ac-31344

15. Cs-13235

16. Pd196178

17. Ft-0696839

18. A851830

19. J-006339

20. Methyl2-((3-fluoro-4-(methylcarbamoyl)phenyl)amino)-2-methylpropanoate

21. 2-(3-fluoro-4-methylcarbamoyl-phenylamino)-2-methyl-propionic Acid Methyl Ester

2.3 Create Date
2012-04-02
3 Chemical and Physical Properties
Molecular Weight 268.28 g/mol
Molecular Formula C13H17FN2O3
XLogP31.8
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count5
Rotatable Bond Count5
Exact Mass g/mol
Monoisotopic Mass g/mol
Topological Polar Surface Area67.4
Heavy Atom Count19
Formal Charge0
Complexity347
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently Bonded Unit Count1
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