AG0007PE

1025504-45-3 | L-Valine, (2R,3R,11bR)-1,3,4,6,7,11b-hexahydro-9,10-dimethoxy-3-(2-methylpropyl)-2H-benzo[a]quinolizin-2-yl ester

AG0007PE

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CAS Number	1025504-45-3
Catalog Number	AG0007PE(AGN-PC-0WH5XC)
Chemical Name	L-Valine, (2R,3R,11bR)-1,3,4,6,7,11b-hexahydro-9,10-dimethoxy-3-(2-methylpropyl)-2H-benzo[a]quinolizin-2-yl ester
IUPAC Name	[(2R,3R,11bR)-9,10-dimethoxy-3-(2-methylpropyl)-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizin-2-yl] (2S)-2-amino-3-methylbutanoate
InChI	InChI=1S/C24H38N2O4/c1-14(2)9-17-13-26-8-7-16-10-21(28-5)22(29-6)11-18(16)19(26)12-20(17)30-24(27)23(25)15(3)4/h10-11,14-15,17,19-20,23H,7-9,12-13,25H2,1-6H3/t17-,19-,20-,23+/m1/s1
InChI Key	GEJDGVNQKABXKG-CFKGEZKQSA-N
MDL Number	MFCD28963976
Molecular Formula	C24H38N2O4
Molecular Weight	418.5695
SMILES	N[C@@H](C(C)C)C(=O)O[C@H]1[C@@H](CN2CCC3=C([C@H]2C1)C=C(C(=C3)OC)OC)CC(C)C
UNII	54K37P50KH
Synonyms	(2R,3R,11BR)-9,10-dimethoxy-3-(2-methylpropyl)-1,3,4,6,7,11b-hexahydro-2H- benzo(a)quinolizin-2-yl l-valinate, NBI-98854, valbenazine, valine 1,3,4,6,7,11b-hexahydro-9,10-dimethoxy-3-(2-methylpropyl)-2H-benzo(a)quinolizin-2-yl ester, Valbenazine, 1025504-45-3, Ingrezza, UNII-54K37P50KH, NBI 98854, 54K37P50KH, L-Valine, (2R,3R,11bR)-1,3,4,6,7,11b-hexahydro-9,10-dimethoxy-3-(2-methylpropyl)-2H-benzo[a]quinolizin-2-yl ester;L-Valine, (2R,3R,11bR)-1,3,4,6,7,11b-hexahydro-9,10-dimethoxy-3-(2-methylpropyl)-2H-benzo[a]quinolizin-2-yl ester, Valbenazine [USAN:INN], L-Valine, (2R,3R,11bR)-1,3,4,6,7,11b-hexahydro-9,10-dimethoxy-3-(2-methylpropyl)-2H-benzo(a)quinolizin-2-yl ester, L-Valine, (2R,3R,11bR)-1,3,4,6,7,11b-hexahydro-9,10-dimethoxy-3-(2-methylpropyl)-2H-benzo[a]quinolizin-2-yl ester, Valbenazine (USAN/INN), GTPL8694, CHEMBL2364639, SCHEMBL15932979, GEJDGVNQKABXKG-CFKGEZKQSA-N, EX-A2002, MFCD28963976, ZINC43195697, CS-5908, DB11915, SB17456, Valbenazine pound NBI-98854 pound(c), AS-35294, HY-16771, D10675, NBI-98854;NBI98854;NBI 98854, (2R,3R,11bR)-3-isobutyl-9,10-dimethoxy-1,3,4,6,7,11b-hexahydro-2H-pyrido[2,1-a]isoquinolin-2-yl L-valinate, (2R,3R,11bR)-9,10-Dimethoxy-3-(2-methylpropyl)-1,3,4,6,7,11b-hexahydro-2H- benzo(a)quinolizin-2-yl L-valinate, (S)-2-amino-3-methyl-butyric acid (2R,3R,11bR)-3-isobutyl-9,10-dimethoxy-1,3,4,6,7,11b-hexahydro-2H-pyrido[2,1-a]isoquinolin-2-yl ester, [(2R,3R,11bR)-9,10-dimethoxy-3-(2-methylpropyl)-2,3,4,6,7,11b-hexahydro-1H-pyrido[2,1-a]isoquinolin-2-yl] (2S)-2-amino-3-methylbutanoate, Valbenazine tosylate, Valbenazine [USAN], Valbenazine ditosylate, NBI-98854, D0IX1I, NBI-98782, VMAT-2 inhibitor (CNS disease), Neurocrine, Vesicular monoamine transporter 2 inhibitor (CNS indications), Neurocrine,

Complexity	569
Compound Is Canonicalized	Yes
Covalently-Bonded Unit Count	1
Defined Atom Stereocenter Count	4
Defined Bond Stereocenter Count	0
Exact Mass	418.283g/mol
Formal Charge	0
Heavy Atom Count	30
Hydrogen Bond Acceptor Count	6
Hydrogen Bond Donor Count	1
Isotope Atom Count	0
Molecular Weight	418.578g/mol
Monoisotopic Mass	418.283g/mol
Rotatable Bond Count	8
Topological Polar Surface Area	74A^2
Undefined Atom Stereocenter Count	0
Undefined Bond Stereocenter Count	0
XLogP3	4.3

GHS Hazard and Precautionary Statements

Symbol:
Hazard Class	6.1
Hazard statements	H301-H335-H373
Packing Group	Ⅲ
Precautionary statements	P261-P301+P310
UN Code	UN 2811

Certificate of Analysis

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