1 2D Structure

2D Structure

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

butanedioic acid;tert-butyl N-[(2S,4S,5S)-5-amino-4-hydroxy-1,6-diphenylhexan-2-yl]carbamate

2.1.2 InChI

InChI=1S/2C23H32N2O3.C4H6O4/c2*1-23(2,3)28-22(27)25-19(14-17-10-6-4-7-11-17)16-21(26)20(24)15-18-12-8-5-9-13-18;5-3(6)1-2-4(7)8/h2*4-13,19-21,26H,14-16,24H2,1-3H3,(H,25,27);1-2H2,(H,5,6)(H,7,8)/t2*19-,20-,21-;/m00./s1

2.1.3 InChI Key

LAGICBLJBHDBSG-VVQWQMBKSA-N

2.1.4 Canonical SMILES

CC(C)(C)OC(=O)NC(CC1=CC=CC=C1)CC(C(CC2=CC=CC=C2)N)O.CC(C)(C)OC(=O)NC(CC1=CC=CC=C1)CC(C(CC2=CC=CC=C2)N)O.C(CC(=O)O)C(=O)O

2.1.5 Isomeric SMILES

CC(C)(C)OC(=O)N[C@@H](CC1=CC=CC=C1)C[C@@H]([C@H](CC2=CC=CC=C2)N)O.CC(C)(C)OC(=O)N[C@@H](CC1=CC=CC=C1)C[C@@H]([C@H](CC2=CC=CC=C2)N)O.C(CC(=O)O)C(=O)O

2.2 Other Identifiers

2.2.1 UNII

W07J0Z39C9

2.3 Synonyms

2.3.1 Depositor-Supplied Synonyms

1. 183388-64-9

2. (2s,3s,5s)-5-tert-butyloxycarbonylamino-2-amino-3-hydroxy-1,6-diphenylhexane Succinate

3. Bdh Succinate

4. A-88820 Hemisuccinate

5. W07j0z39c9

6. 5-tert-butyloxycarbonylamino-2-amino-3-hydroxy-1,6-diphenylhexane Hemisuccinate, (2s,3s,5s)-

7. Tert-butyl ((2s,4s,5s)-5-amino-4-hydroxy-1,6-diphenylhexan-2-yl)carbamate Hemisuccinate

8. Tert-butyl ((2s,4s,5s)-5-amino-4-hydroxy-1,6-diphenylhexan-2-yl)carbamate Succinate(2:1)

9. Butanedioic Acid, Compd. With 1,1-dimethylethyl N-((1s,3s,4s)-4-amino-3-hydroxy-5-phenyl-1-(phenylmethyl)pentyl)carbamate (1:2)

10. Unii-w07j0z39c9

11. Mfcd11041076

12. Akos015900386

13. Ac-4343

14. As-17469

15. Cs-0449212

16. F71447

17. 388b649

18. A812774

19. J-524328

20. Tert-butyl ((2s,4s,5s)-5-amino-4-hydroxy-1,6-diphenylhexan-2-yl)carbamate Succinate(1:2)

21. Tert-butyl((2s,4s,5s)-5-amino-4-hydroxy-1,6-diphenylhexan-2-yl)carbamatesuccinate(1:2)

2.4 Create Date

2011-11-16

3 Chemical and Physical Properties

Molecular Formula	C₅₀H₇₀N₄O₁₀
Molecular Weight	887.1 g/mol
Hydrogen Bond Donor Count	8
Hydrogen Bond Acceptor Count	12
Rotatable Bond Count	23
Exact Mass	886.50919444 g/mol
Monoisotopic Mass	886.50919444 g/mol
Topological Polar Surface Area	244 Å²
Heavy Atom Count	64
Formal Charge	0
Complexity	544
Isotope Atom Count	0
Defined Atom Stereocenter Count	6
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently Bonded Unit Count	3

CAS 183388-64-9

CAS 183388-64-9

CHEMISTRY

Discover Molecule Insights

Filters