(αS)-(1R,2R,3S,5R)-Pinanediol-1-amino-3-methylbutane-1-boronate Trifluoroacetic Acid Salt - CAS 1310383-72-2

Catalog:	BB058110
Product Name:	(αS)-(1R,2R,3S,5R)-Pinanediol-1-amino-3-methylbutane-1-boronate Trifluoroacetic Acid Salt
CAS:	1310383-72-2
Synonyms:	(S)-3-Methyl-1-((3aR,4R,6R,7aS)-3a,5,5-trimethylhexahydro-4,6-methanobenzo[d][1,3,2]dioxaborol-2-yl)butan-1-amine 2,2,2-Trifluoroacetate

Technical Data

IUPAC Name:	(1R)-3-methyl-1-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]butan-1-amine2,2,2-trifluoroacetic acidhydrate
Description:	(αS)-(1R,2R,3S,5R)-Pinanediol-1-amino-3-methylbutane-1-boronate Trifluoroacetic Acid Salt is an isomer of (αR)-(1S,2S,3R,5S)-Pinanediol-1-amino-3-methylbutane-1-boronate Hydrochloride (P458500), a bortezomib (B675700) intermediate. A boronic acid dipeptide derivative as proteasome inhibitors.
Molecular Weight:	379.22
Molecular Formula:	C17H29BF3NO4
Canonical SMILES:	B1(OC2CC3CC(C3(C)C)C2(O1)C)C(CC(C)C)N.C(=O)(C(F)(F)F)O.O
InChI:	InChI=1S/C15H28BNO2.C2HF3O2.H2O/c1-9(2)6-13(17)16-18-12-8-10-7-11(14(10,3)4)15(12,5)19-163-2(4,5)1(6)7/h9-13H,6-8,17H2,1-5H3(H,6,7)1H2/t10-,11-,12+,13-,15-/m0../s1
InChI Key:	LSVZPWIRQMJDIN-WDJLAJPPSA-N
References:	Kisselev, A., et al. Chem. Biol., 8, 739 (2001); Kisselev, A., et al. J. Biol. Chem., 278, 35869 (2003); Verdoes, M., et al. Chem. Biol., 13, 1217 (2006).

Complexity:	457
Compound Is Canonicalized:	Yes
Covalently-Bonded Unit Count:	3
Defined Atom Stereocenter Count:	5
Defined Bond Stereocenter Count:	0
Exact Mass:	397.2247377
Formal Charge:	0
Heavy Atom Count:	27
Hydrogen Bond Acceptor Count:	9
Hydrogen Bond Donor Count:	3
Isotope Atom Count:	0
Monoisotopic Mass:	397.2247377
Rotatable Bond Count:	3
Topological Polar Surface Area:	82.8Å²
Undefined Atom Stereocenter Count:	0
Undefined Bond Stereocenter Count:	0