Geometry & MOs

Info

ID:	36880
PubChem CID:	8014216
Reduced:	NSO4C22H27 (1)
Stoich.:	ABC4D22E27 (1)
Weight, g/mol:	401.16608
ΔH_f, kcal/mol:	-145.8
Dipole, Da:	7.53
IP(EA), eV:	-8.94(-0.7)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

[(2S)-1-[2-[(2S)-butan-2-yl]anilino]-1-oxopropan-2-yl] 2-methoxy-4-methylsulfanylbenzoate

Drug info:

PubChemData

Smile

CC1=C(C(=CC=C1)C(C)C)NC(=O)[C@@H](C)OC(=O)C2=C(C=C(C=C2)SC)OC

DOS

IR

Vibrations