CAS 623950-02-7

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Also known as: 623950-02-7, (s)-2-(tert-butoxycarbonylamino)-3-(4-carbamoyl-2,6-dimethylphenyl)propanoic acid, (2s)-3-(4-carbamoyl-2,6-dimethylphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid, 4-(aminocarbonyl)-n-[(1,1-dimethylethoxy)carbonyl]-2,6-dimethyl-l-phenylalanine, Schembl1055857, Amy5826

Molecular Formula

C₁₇H₂₄N₂O₅

Molecular Weight

336.4 g/mol

InChI Key

ZLUHLTMMROGKKD-ZDUSSCGKSA-N

1 2D Structure

CAS 623950-02-7

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

(2S)-3-(4-carbamoyl-2,6-dimethylphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid

2.1.2 InChI

InChI=1S/C17H24N2O5/c1-9-6-11(14(18)20)7-10(2)12(9)8-13(15(21)22)19-16(23)24-17(3,4)5/h6-7,13H,8H2,1-5H3,(H2,18,20)(H,19,23)(H,21,22)/t13-/m0/s1

2.1.3 InChI Key

ZLUHLTMMROGKKD-ZDUSSCGKSA-N

2.1.4 Canonical SMILES

CC1=CC(=CC(=C1CC(C(=O)O)NC(=O)OC(C)(C)C)C)C(=O)N

2.1.5 Isomeric SMILES

CC1=CC(=CC(=C1C[C@@H](C(=O)O)NC(=O)OC(C)(C)C)C)C(=O)N

2.2 Synonyms

2.2.1 Depositor-Supplied Synonyms

1. 623950-02-7

2. (s)-2-(tert-butoxycarbonylamino)-3-(4-carbamoyl-2,6-dimethylphenyl)propanoic Acid

3. (2s)-3-(4-carbamoyl-2,6-dimethylphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic Acid

4. 4-(aminocarbonyl)-n-[(1,1-dimethylethoxy)carbonyl]-2,6-dimethyl-l-phenylalanine

5. Schembl1055857

6. Amy5826

7. Dtxsid80474381

8. Bcp15918

9. Cs-m3118

10. (s)-2-(boc-amino)-3-(4-carbamoyl-2,6-dimethylphenyl)propanoic Acid

11. Mfcd20528368

12. Sc1127

13. Zinc36475044

14. Akos015838057

15. Ds-6527

16. Ac-31823

17. Hy-79680

18. A854833

19. N-(tert-butoxycarbonyl)-4-carbamoyl-2,6-dimethyl-l-phenylalanine

20. (2s)-2-(tert-butyloxycarbonylamino)-3-(2,6-dimethyl-4-carbamoylphenyl)propanoic Acid

21. (2s)-2-{[(tert-butoxy)carbonyl]amino}-3-(4-carbamoyl-2,6-dimethylphenyl)propanoic Acid

22. (s)-2-((tert-butoxycarbonyl)amino)-3-(4-carbamoyl-2,6-dimethylphenyl)propanoicacid

23. (s)-2-tert-butoxycarbonylamino-3-(4-carbamoyl-2,6-dimethyl-phenyl)-propionic Acid

24. (s)-2-tert-butoxycarbonylamino-3-(4-carbamoyl-2,6-dimethylphenyl)propionic Acid

25. (s)-2-(tert-butoxycarbonyl)-3-(4-carbamoyl-2,6-dimethylphenyl)propanoic Acid;(s)-2-((tert-butoxycarbonyl)amino)-3-(4-carbamoyl-2,6-dimethylphenyl)propanoic Acid

2.3 Create Date

2006-11-06

3 Chemical and Physical Properties

Molecular Formula	C₁₇H₂₄N₂O₅
Molecular Weight	336.4 g/mol
XLogP3	2.1
Hydrogen Bond Donor Count	3
Hydrogen Bond Acceptor Count	5
Rotatable Bond Count	7
Exact Mass	336.16852187 g/mol
Monoisotopic Mass	336.16852187 g/mol
Topological Polar Surface Area	119 Å²
Heavy Atom Count	24
Formal Charge	0
Complexity	474
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