Geometry & MOs

Info

ID:	431938
PubChem CID:	135172065
Reduced:	SO2N3C29H39 (1)
Stoich.:	AB2C3D29E39 (1)
Weight, g/mol:	428.340279
ΔH_f, kcal/mol:	-61.15
Dipole, Da:	6.68
IP(EA), eV:	-8.12(-0.42)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

(3R)-3-[4-[cyclohexyl(2-methylpropyl)amino]-3-[[(3R)-3-methylcyclohexyl]amino]phenyl]butanoic acid

Drug info:

PubChemData

Smile

CC1=NC(=C(S1)NC2=C(C=CC(=C2)C(C)CC(=O)O)N(CC(C)C)CC(C)C)CC3=CC=CC=C3

DOS

IR

Vibrations