Geometry & MOs

Info

ID:	432123
PubChem CID:	135172255
Reduced:	O3N5C21H31 (1)
Stoich.:	A3B5C21D31 (1)
Weight, g/mol:	453.27399
ΔH_f, kcal/mol:	-83.35
Dipole, Da:	7.49
IP(EA), eV:	-8.68(-0.27)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

(3R)-3-[3-[[5-(methyliminomethyl)pyrimidin-2-yl]amino]-4-[2-methylpropyl(oxan-4-yl)amino]phenyl]butanoic acid

Drug info:

PubChemData

Smile

C[C@H](CC(=O)O)C1=CC(=C(C=C1)N(CC(C)C)C2CCOCC2)NC3=NC=NN3

DOS

IR

Vibrations