Geometry & MOs

Info

ID:	388979
PubChem CID:	134990795
Reduced:	F3S3N6O7H19C21 (1)
Stoich.:	A3B3C6D7E19F21 (1)
Weight, g/mol:	313.167794
ΔH_f, kcal/mol:	-278.12
Dipole, Da:	10.24
IP(EA), eV:	-9.18(-1.14)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

ethyl (2R,3S)-2-hydroxy-3-phenyl-3-[[(1S)-1-phenylethyl]amino]propanoate

Drug info:

PubChemData

Smile

CC1=C(SC=N1)/C=C\C2=C(N3[C@@H]([C@@H](C3=O)NC(=O)/C(=N\OC)/C4=CSC(=N4)N)SC2)C(=O)O.C(=O)(C(F)(F)F)O

DOS

IR

Vibrations