Geometry & MOs

Info

ID:	321027
PubChem CID:	126664470
Reduced:	SF2O4N5C30H43 (1)
Stoich.:	AB2C4D5E30F43 (1)
Weight, g/mol:	412.236208
ΔH_f, kcal/mol:	-236.92
Dipole, Da:	9.39
IP(EA), eV:	-8.52(-0.46)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

methyl (2S)-3-(4-ethoxyphenyl)-2-[[(2S)-3-phenyl-2-(propan-2-ylamino)propanoyl]amino]propanoate

Drug info:

PubChemData

Smile

COC1CCC(CC1)[C@H](C2=CC=C(C=C2)F)[C@@H](C(=O)NC3=CN=CC(=C3CC[C@H]4CN[C@@H]5CCCS(N4C5)(O)O)F)N

DOS

IR

Vibrations