Geometry & MOs

Info

ID:	213389
PubChem CID:	81063593
Reduced:	SN2O4C12H16 (1)
Stoich.:	AB2C4D12E16 (1)
Weight, g/mol:	295.124215
ΔH_f, kcal/mol:	-159.09
Dipole, Da:	4.75
IP(EA), eV:	-9.7(-1.18)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

3-methyl-4-[[2-[(4-methylphenyl)methylsulfanyl]acetyl]amino]butanoic acid

Drug info:

PubChemData

Smile

CC(CC(=O)O)CNC(=O)CNC(=O)C1=CC=CS1

DOS

IR

Vibrations