CAS 2378-95-2

Also known as: 2378-95-2, (s)-diethyl 2-(4-(methylamino)benzamido)pentanedioate, Diethyl (2s)-2-[[4-(methylamino)benzoyl]amino]pentanedioate, Diethyl n-(4-(methylamino)benzoyl)-l-glutamate, N-(4-n-methylaminobenzoyl)-l-glutamic acid diethyl ester, L-glutamic acid, n-[4-(methylamino)benzoyl]-, diethyl ester

Molecular Formula

C₁₇H₂₄N₂O₅

Molecular Weight

336.4 g/mol

InChI Key

WBYNXAAEBPJETG-AWEZNQCLSA-N

1 2D Structure

CAS 2378-95-2

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

diethyl (2S)-2-[[4-(methylamino)benzoyl]amino]pentanedioate

2.1.2 InChI

InChI=1S/C17H24N2O5/c1-4-23-15(20)11-10-14(17(22)24-5-2)19-16(21)12-6-8-13(18-3)9-7-12/h6-9,14,18H,4-5,10-11H2,1-3H3,(H,19,21)/t14-/m0/s1

2.1.3 InChI Key

WBYNXAAEBPJETG-AWEZNQCLSA-N

2.1.4 Canonical SMILES

CCOC(=O)CCC(C(=O)OCC)NC(=O)C1=CC=C(C=C1)NC

2.1.5 Isomeric SMILES

CCOC(=O)CC[C@@H](C(=O)OCC)NC(=O)C1=CC=C(C=C1)NC

2.2 Synonyms

2.2.1 Depositor-Supplied Synonyms

1. 2378-95-2

2. (s)-diethyl 2-(4-(methylamino)benzamido)pentanedioate

3. Diethyl (2s)-2-[[4-(methylamino)benzoyl]amino]pentanedioate

4. Diethyl N-(4-(methylamino)benzoyl)-l-glutamate

5. N-(4-n-methylaminobenzoyl)-l-glutamic Acid Diethyl Ester

6. L-glutamic Acid, N-[4-(methylamino)benzoyl]-, Diethyl Ester

7. Diethyl N-(4-methylaminobenzoyl)-l-glutamate

8. L-glutamic Acid, N-(4-(methylamino)benzoyl)-, Diethyl Ester

9. L-glutamic Acid, N-(4-(methylamino)benzoyl)-, 1,5-diethyl Ester

10. Diethyl N-(p-n-methylaminobenzoyl)glutamate

11. L-glutamic Acid, N-[4-(methylamino)benzoyl]-, 1,5-diethyl Ester

12. Einecs 219-161-5

13. Nsc 121189

14. Ec 219-161-5

15. Schembl6648903

16. Chembl4974505

17. Dtxsid20883832

18. Amy40386

19. Caa37895

20. Glutamic Acid, N-(p-(methylamino)benzoyl)-, Diethyl Ester, L-

21. Zinc1557549

22. Mfcd00136328

23. Diethyl P-(methyl)aminobenzoylglutamate

24. Bs-16228

25. Cs-0151613

26. Diethyl N-(p-methylaminobenzoyl)-l-glutamate

27. D81869

28. Diethyl N-[4-(n-methylamino)-benzoyl]glutamate

29. A855112

30. N-(4-methylaminobenzoyl)-l-glutamic Acid Diethyl Ester

31. N-[4-(methylamino)benzoyl]-l-glutamic Acid Diethyl Ester

2.3 Create Date

2005-07-11

3 Chemical and Physical Properties

Molecular Formula	C₁₇H₂₄N₂O₅
Molecular Weight	336.4 g/mol
XLogP3	2.1
Hydrogen Bond Donor Count	2
Hydrogen Bond Acceptor Count	6
Rotatable Bond Count	11
Exact Mass	336.16852187 g/mol
Monoisotopic Mass	336.16852187 g/mol
Topological Polar Surface Area	93.7 Å²
Heavy Atom Count	24
Formal Charge	0
Complexity	419
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	1

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