Geometry & MOs

Info

ID:	44373
PubChem CID:	10503258
Reduced:	SO7C22H32 (1)
Stoich.:	AB7C22D32 (1)
Weight, g/mol:	440.176979
ΔH_f, kcal/mol:	-322.81
Dipole, Da:	2.09
IP(EA), eV:	-8.9(-0.35)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

(2S)-2-[(3S)-2-oxo-3-[[(2S)-3-phenyl-2-sulfanylpropanoyl]amino]azepan-1-yl]-3-phenylpropanoic acid

Drug info:

PubChemData

Smile

CC(C)(C)C(=O)OC[C@@H]1[C@@H]([C@@H]([C@H]([C@@H](O1)SC2=CC=CC=C2)O)OC(=O)C(C)(C)C)O

DOS

IR

Vibrations