CAS 1012341-50-2

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Chemistry

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Also known as: 1012341-50-2, (2r,4s)-5-biphenyl-4-yl-4-tert-butoxycarbonylamino-2-methylpentanoic acid, Fj7awx8dmf, (2r,4s)-5-(biphenyl-4-yl)-4-[(tert-butoxycarbonyl)amino]-2-methylpentanoic acid, (2r,4s)-5-([1,1-biphenyl]-4-yl)-4-((tert-butoxycarbonyl)amino)-2-methylpentanoic acid, (2r,4s)-2-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-(4-phenylphenyl)pentanoic acid

Molecular Formula

C₂₃H₂₉NO₄

Molecular Weight

383.5 g/mol

InChI Key

YNELJETWNMPEEH-UZLBHIALSA-N

FDA UNII

FJ7AWX8DMF

1 2D Structure

CAS 1012341-50-2

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

(2R,4S)-2-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-(4-phenylphenyl)pentanoic acid

2.1.2 InChI

InChI=1S/C23H29NO4/c1-16(21(25)26)14-20(24-22(27)28-23(2,3)4)15-17-10-12-19(13-11-17)18-8-6-5-7-9-18/h5-13,16,20H,14-15H2,1-4H3,(H,24,27)(H,25,26)/t16-,20+/m1/s1

2.1.3 InChI Key

YNELJETWNMPEEH-UZLBHIALSA-N

2.1.4 Canonical SMILES

CC(CC(CC1=CC=C(C=C1)C2=CC=CC=C2)NC(=O)OC(C)(C)C)C(=O)O

2.1.5 Isomeric SMILES

C[C@H](C[C@@H](CC1=CC=C(C=C1)C2=CC=CC=C2)NC(=O)OC(C)(C)C)C(=O)O

2.2 Other Identifiers

2.2.1 UNII

FJ7AWX8DMF

2.3 Synonyms

2.3.1 Depositor-Supplied Synonyms

1. 1012341-50-2

2. (2r,4s)-5-biphenyl-4-yl-4-tert-butoxycarbonylamino-2-methylpentanoic Acid

3. Fj7awx8dmf

4. (2r,4s)-5-(biphenyl-4-yl)-4-[(tert-butoxycarbonyl)amino]-2-methylpentanoic Acid

5. (2r,4s)-5-([1,1-biphenyl]-4-yl)-4-((tert-butoxycarbonyl)amino)-2-methylpentanoic Acid

6. (2r,4s)-2-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-(4-phenylphenyl)pentanoic Acid

7. (2r,4s)-5-((1,1'-biphenyl)-4-yl)-4-((tert-butoxycarbonyl)amino)-2-methylpentanoic Acid

8. 5-((1,1'-biphenyl)-4-yl)-4-((tert-butoxycarbonyl)amino)-2-methylpentanoic Acid, (2r,4s)-

9. Mfcd27955981

10. (1,1'-biphenyl)-4-pentanoic Acid, Gamma-(((1,1-dimethylethoxy)carbonyl)amino)-alpha-methyl-, (alphar,gammas)-

11. [1,1'-biphenyl]-4-pentanoic Acid, Gamma-[[(1,1-dimethylethoxy)carbonyl]amino]-alpha-methyl-, (alphar,gammas)-

12. Unii-fj7awx8dmf

13. Schembl597902

14. (2r,4s)-5-(4-biphenylyl)-4-(boc-amino)-2-methylpentanoic Acid

15. Ambz0395

16. Dtxsid001123526

17. Akos027324883

18. Zinc112971388

19. Am85444

20. Ac-28990

21. Ds-11562

22. Cs-0009331

23. A854795

24. (2r,4s)-5-biphenyl-4-yl-4-tert-butoxycarbonylamino-2-methyl-pentanoic Acid

25. (2r,4s)-5-([1,1'-biphenyl]-4-yl)-4-((tert-butoxycarbonyl)amino)-2-methylpentanoicacid

26. (2r,4s)-5-(biphenyl-4-yl)-4-(tert-butoxycarbonylamino)-2-methylpentanoic Acid

27. (1,1'-biphenyl)-4-pentanoic Acid, .gamma.-(((1,1-dimethylethoxy)carbonyl)amino)-.alpha.-methyl-, (.alpha.r,.gamma.s)-

28. (2r,4s)-5-(biphenyl-4-yl)-4-[(3-carboxypropionyl)amino]-2- Methylpentanoic Acid Ethyl Ester

29. (alphar,gammas)-gamma-[[(1,1-dimethylethoxy)carbonyl]amino]-alpha-methyl[1,1'-biphenyl]-4-pentanoic Acid

2.4 Create Date

2010-07-06

3 Chemical and Physical Properties

Molecular Formula	C₂₃H₂₉NO₄
Molecular Weight	383.5 g/mol
XLogP3	5
Hydrogen Bond Donor Count	2
Hydrogen Bond Acceptor Count	4
Rotatable Bond Count	9
Exact Mass	383.20965841 g/mol
Monoisotopic Mass	383.20965841 g/mol
Topological Polar Surface Area	75.6 Å²
Heavy Atom Count	28
Formal Charge	0
Complexity	499
Isotope Atom Count	0
Defined Atom Stereocenter Count	2
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently Bonded Unit Count	1