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Tetrabenazine N-Boc Impurity

CAT: 1596-AR-T06368-01Size: 50 UnitsDry Ice: NoHazardous: No
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CAT#:1596-AR-T06368-01Size:50 Units
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CAS Number
2102090-16-2
Synonyms
L-Valine, N-[ (1,1-dimethylethoxy) carbonyl]-, (2R,3R,11bR) -1,3,4,6,7,11b-hexahydro-9,10-dimethoxy-3- (2-methylpropyl) -2H-benzo[a]quinolizin-2-yl ester (ACI)
Molecular Formula
C29H46N2O6
Molecular Weight
518.69
API Name
Tetrabenazine

Chemical Information

Boc-valbenazine
CAS Number2102090-16-2
PubChem CID129278928
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)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate
Molecular FormulaC29H46N2O6
Molecular Weight518.7
XLogP5.9
Topological Polar Surface Area86.3
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count7
Rotatable Bond Count11
Heavy Atom Count37
Formal Charge0
Complexity766
SMILES
CC(C)C[C@@H]1CN2CCC3=CC(=C(C=C3[C@H]2C[C@H]1OC(=O)[C@H](C(C)C)NC(=O)OC(C)(C)C)OC)OC
InChI
InChI=1S/C29H46N2O6/c1-17(2)12-20-16-31-11-10-19-13-24(34-8)25(35-9)14-21(19)22(31)15-23(20)36-27(32)26(18(3)4)30-28(33)37-29(5,6)7/h13-14,17-18,20,22-23,26H,10-12,15-16H2,1-9H3,(H,30,33)/t20-,22-,23-,26+/m1/s1
InChIKey
TXYMVANDPQOMEU-DNRBGDKYSA-N
Chemical Structure
2D Structure
2D structure of Boc-valbenazine
CAS: 2102090-16-2
CID: 129278928
Formula: C29H46N2O6
MW: 518.7
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight518.7
XLogP35.9
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count7
Rotatable Bond Count11
Exact Mass518.33558719
Monoisotopic Mass518.33558719
Topological Polar Surface Area86.3 Ų
Heavy Atom Count37
Formal Charge0
Complexity766
Isotope Atom Count0
Defined Atom Stereocenter Count4
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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